scholarly journals Crystal structure of dibromidobis(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II)

2015 ◽  
Vol 71 (9) ◽  
pp. m160-m161
Author(s):  
Eduard Rais ◽  
Ulrich Flörke ◽  
René Wilhelm
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Title Complex ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Non Covalent Interactions ◽  
Van Der Waals Radii ◽  
Covalent Interactions ◽  
Axis Passing

The unit cell of the title complex, [CoBr2(C18H20N2O)2], contains 1.5 formula units per asymmetric unit with one molecule sitting on a general site and a second one halved by a crystallographic twofold rotation axis passing through the CoIIcation. Both CoIIatoms are coordinated in a distorted tetrahedral manner by two Br−ligands and two O atoms of the pyrimidinone (OPyr) groups. The Br—Co—Br coordination angles are similar [115.46 (4) and 115.20 (5)°], while the O—Co—O angles differ slightly more [102.26 (18) and 98.1 (2)°]. Similarly, the Co—Br bond lengths are almost identical [2.3721 (9), 2.3757 (10) and 2.3809 (10) Å], with a larger difference between the Co—O bond lengths [1.929 (4), 1.926 (4) and 1.955 (4) Å]. The three independent OPyr groups present envelope conformations, with three C and two N atoms lying in well defined planes with maximum deviations from the least-squares planes of 0.047, 0.031 and 0.036 Å, and the external-most C atoms protruding by 0.654 (6), 0.643 (7) and 0.656 (6) Å out of the planes. The dihedral angles between the planar fractions of the OPyr planes are 50.5 (1)° for the nonsymmetric molecule and 49.7 (1)° for the symmetric one. Non-covalent interactions are of the C—H...Br type and they are weak, hardly shorter than van der Waals radii, with an H...Br distance range of 3.00–3.04 Å. The intermolecular interactions define chains parallel to [101].

scholarly journals Crystal structure of bis(2-{1-[(E)-(4-fluorobenzyl)imino]ethyl}phenolato-κ2N,O)palladium(II)

2015 ◽  
Vol 71 (4) ◽  
pp. 350-353
Author(s):  
Amalina Mohd Tajuddin ◽  
Hadariah Bahron ◽  
Hamizah Mohd Zaki ◽  
Karimah Kassim ◽  
Suchada Chantrapromma
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Schiff Base Ligands ◽  
Bond Lengths ◽  
Square Planar ◽  
Coordination Plane

The asymmetric unit of the title complex, [Pd(C15H13FNO)2], contains one half of the molecule with the PdIIcation lying on an inversion centre and is coordinated by the bidentate Schiff base anion. The geometry around the cationic PdIIcentre is distorted square planar, chelated by the imine N- and phenolate O-donor atoms of the two Schiff base ligands. The N- and O-donor atoms of the two ligands are mutuallytrans, with Pd—N and Pd—O bond lengths of 2.028 (2) and 1.9770 (18) Å, respectively. The fluorophenyl ring is tilted away from the coordination plane and makes a dihedral angle of 66.2 (2)° with the phenolate ring. In the crystal, molecules are linked into chains along the [101] direction by weak C—H...O hydrogen bonds. Weak π–π interactions with centroid–centroid distances of 4.079 (2) Å stack the molecules alongc.

scholarly journals Bis(1-methylimidazole)[meso-α,α,α,α-tetrakis(o-nicotinamidophenyl)porphinato]iron(II)–1-methylimidazole–tetrahydrofuran (1/1/1.5)

IUCrData ◽  
2021 ◽  
Vol 6 (5) ◽  
Author(s):  
Yingying Fan ◽  
Jianfeng Li
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Dihedral Angle ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Porphyrin Core ◽  
Solvent Molecules ◽  
Pyrrole Nitrogen

In the title compound, [FeII(C68H44N12O4)(C4H6N2)2]·C4H6N2·1.5C4H8O, the central FeII ion is coordinated by four pyrrole N atoms of the porphyrin core and two N atoms of the 1-methylimidazole ligands in the axial sites. One 1-methylimidazole and one and a half tetrahydrofuran solvent molecules are also present in the asymmetric unit. The complex exhibits a near planar porphyrin core conformation, in which the iron centre is slightly displaced towards the hindered porphyrin side (0.01 Å). The average Fe—Np (Np refers to the pyrrole nitrogen atoms in the porphyrin) bond length is 1.990 (9) Å, and the axial Fe—NIm (NIm refers to the imidazole nitrogen atoms) bond lengths are 1.993 (3) and 2.004 (3) Å. The dihedral angle between the two coordinated 1-methylimidazole planes is 56.6 (2)°. The dihedral angles between the 1-methylimidazole planes and the planes of the closest Fe—Np vector are 16.8 (2) and 39.8 (2)°. N—H...N and N—H...O interactions are observed in the crystal structure.

scholarly journals Quinine dihydrochloride hemihydrate

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Grace I. Anderson ◽  
Sophia Bellia ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim ◽  
Arsalan Mirjafari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Long Range ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Non Covalent Interactions ◽  
Long Range Ordering ◽  
Covalent Interactions

Numerous non-covalent interactions link together discrete molecules in the crystal structure of the title compound, 2C20H26N2O2 2+·4Cl−·H2O {systematic name: 4-[(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate}. A combination of hydrogen bonding between acidic H atoms and the anions in the asymmetric unit forms a portion of the observed hydrogen-bonded network. π–π interactions between the aromatic portions of the cation appear to play a role in the formation of the long-range ordering. One ethylene double bond was found to be disordered. The disorder extends to the neighboring carbon and hydrogen atoms.

scholarly journals Redetermination of bis(acetylacetonato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)manganese(II)

2013 ◽  
Vol 69 (11) ◽  
pp. m620-m620
Author(s):  
Stefan Suckert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Rotation Axis ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Image Plate ◽  
Phenanthroline Ligand

In the crystal structure of the title compound, [Mn(C5H7O2)2(C12H8N2)], the Mn2+cation is coordinated by one bidentate 1,10-phenanthroline ligand and two acetylacetonate anions within a slightly distorted N2O4octahedron. The asymmetric unit consists of one Mn2+cation situated on a twofold rotation axis, one half of a 1,10-phenanthroline ligand and one acetylacetonate anion. In comparison with the previous determination based on visually estimated intensities recorded on precession photographs, the current redetermination with image-plate data reveals bond lengths and angles with much higher precision.

scholarly journals Crystal structures ofp-substituted derivatives of 2,6-dimethylbromobenzene with ½ ≤Z′ ≤ 4

2016 ◽  
Vol 72 (12) ◽  
pp. 1762-1767
Author(s):  
Angélica Navarrete Guitérrez ◽  
Gerardo Aguirre Hernández ◽  
Sylvain Bernès
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Functional Group ◽  
Molecular Symmetry ◽  
Asymmetric Unit ◽  
Structure Feature ◽  
Non Covalent Interactions ◽  
Derivatives Of ◽  
Covalent Interactions

The crystal structures of four bromoarenes based on 2,6-dimethylbromobenzene are reported, which are differentiated according the functional groupXplacedparato the Br atom:X= CN (4-bromo-3,5-dimethylbenzonitrile, C9H8BrN), (1),X= NO2(2-bromo-1,3-dimethyl-5-nitrobenzene, C8H8BrNO2), (2),X= NH2(4-bromo-3,5-dimethylaniline, C8H10BrN), (3) andX= OH (4-bromo-3,5-dimethylphenol, C8H9BrO), (4). The content of the asymmetric unit is different in each crystal,Z′ = ½ (X= CN),Z′ = 1 (X= NO2),Z′ = 2 (X= NH2), andZ′ = 4 (X= OH), and is related to the molecular symmetry and the propensity ofXto be involved in hydrogen bonding. In none of the studied compounds does the crystal structure feature other non-covalent interactions, such as π–π, C—H...π or C—Br...Br contacts.

μ-Chlorido-bis({N-benzyl-N′-[2-(benzylamino)ethyl]ethane-1,2-diamine}chloridocopper(II)) chloride

2007 ◽  
Vol 63 (11) ◽  
pp. m2805-m2806
Author(s):  
Yu-Fen Liu ◽  
Hai-Tao Xia ◽  
Da-Qi Wang ◽  
Shu-Ping Yang
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Complex Cation ◽  
Three Dimensional ◽  
Chloride Anion ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Cl Atom ◽  
Axis Passing

In the title compound, [Cu2Cl3(C18H25N3)2]Cl, the asymmetric unit consists of one half of a μ-chlorido-bis[{N-benzyl-N′-[2-(benzylamino)ethyl]ethane-1,2-diamine}chloridocopper(II)] complex cation and one chloride anion lying on a twofold rotation axis. The two CuII centres are symmetry-related by a twofold rotation axis passing through the bridging Cl atom. The Cu atoms exhibit a distorted square-pyramidal coordination environment. The basal and apical Cu—Cl bond lengths are 2.254 (2) and 2.658 (2) Å, respectively. The Cu...Cu distance and Cu—Cl—Cu angle are 4.349 (6) Å and 109.8 (2)°, respectively. In the crystal structure, the molecules of the complex are linked into chains along b and a by C—H...π hydrogen bonds. The chloride anion links these chains along c into a three-dimensional network structure.

scholarly journals Crystal structure of the one-dimensional metal–organic polymercatena-poly[[tris(μ-2,4,6-trimethylbenzoato-κ2O:O′)dizinc]-μ-2,4,6-trimethylbenzoato-κ2O:O′]

2015 ◽  
Vol 71 (1) ◽  
pp. m14-m15
Author(s):  
Masaki Yamamura ◽  
Tatsuya Nabeshima
Keyword(s):  
Crystal Structure ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Polymeric Structure ◽  
One Dimensional ◽  
Bond Lengths ◽  
Metal Organic ◽  
The One

The title complex, [Zn2(C10H11O2)4]n, has a one-dimensional polymeric structure. The asymmetric unit consists of two zinc atoms bridged by three 2,4,6-trimethylbenzoate anions and one bidentate bridging 2,4,6-trimethylbenzoate anion. The [Zn2(C9H11CO2)3] cluster units are intermolecularly linked to form a one-dimensional polymer, which propagates in the direction of the crystallographicbaxis. The Zn atoms adopt a tetrahedral geometry. The Zn—O bond lengths in the intramolecular bridges are slightly shorter than those in the intermolecular bridges.

scholarly journals 1-[(Bromomethyl)(phenyl)methylene]-2-(2,4-dinitrophenyl)hydrazine

2009 ◽  
Vol 65 (6) ◽  
pp. o1221-o1222 ◽  
Author(s):  
Abdussalam Salhin ◽  
Norfarhah Abdul Razak ◽  
I. A. Rahman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Site Occupancy ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Van Der Waals Radii

The title compound, C14H11BrN4O4, comprises two crystallographically independent molecules (AandB) in the asymmetric unit. In moleculeB, intramolecular bifurcated N—H...O and N—H...Br hydrogen bonds and in moleculeA, an intramolecular N—H...O hydrogen bond generateS(6) ring motifs. The dihedral angle between the phenyl and benzene rings is 5.44 (6) in moleculeAand 7.63 (6)° in moleculeB. Theortho- andmeta-nitro substituents make dihedral angles of 6.67 (15) and 2.26 (15)° to the attached benzene ring in moleculeAand 6.37 (17) and 5.81 (16)° in moleculeB. The Br atom in moleculeBis disordered over two positions with a refined site-occupancy ratio of 0.61 (3):0.39 (3). Interesting features of the crystal structure are the short Br...N [3.257 (3)–3.294 (4) Å], Br...O [3.279 (3)–3.307 (4) Å] and O...O [2.9319 (16)–2.9995 (16) Å] contacts, which are shorter than the sum of the van der Waals radii of these atoms. The crystal structure is further stabilized by intermolecular C—H...O and π–π interactions [centroid–centroid distances = 3.6643 (8)–3.8514 (8) Å].

scholarly journals Crystal structure of {6,6′-dibenzoyl-4,4′-di-tert-butyl-2,2′-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-κ4O1,N,N′,O1′}nickel(II)

2015 ◽  
Vol 71 (12) ◽  
pp. 1485-1487
Author(s):  
Abhishek K. Gupta ◽  
Ray J. Butcher ◽  
Anjan Sil
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Title Complex ◽  
Dihedral Angles ◽  
Planar Geometry ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Tetradentate Schiff Base ◽  
Square Planar ◽  
Phenyl Rings

The mononuclear title complex, [Ni(C50H46N2O4)], crystallizes in the triclinic space groupP-1, with two molecules in the asymmetric unit (Z′ = 2). Each NiIIatom has a slightly distorted square-planar geometry [ω = 3.91 (5)° and 2.04 (7)°] defined by the two phenolate O and two imine N atoms of the tetradentate Schiff base ligand. The dihedral angles between the central phenolate ring and peripheral phenyl rings are 60.5 (2)/70.0 (2) and 86.4 (2)/56.1 (2)° in moleculeA, and 89.43 (19)/18.0 (2) and 63.87 (19)/68.2 (2)° in moleculeB. The two central phenolate rings are twisted by angles of 19.37 (19) and 19.36 (18)° in the two molecules. The packing is stabilized through intra- and intermolecular C—H...O and C—H...π interactions, forming chains parallel to thebaxis. Thetert-butyl groups in one of the two molecules are positionally disordered with a refined occupancy ratio of 0.707 (13):0.293 (13).

scholarly journals Syntheses and crystal structures of the anhydride 4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione and the related imide 4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

2020 ◽  
Vol 76 (8) ◽  
pp. 1311-1315
Author(s):  
Andrew Hulsman ◽  
Isabel Lorenzana ◽  
Theodore Schultz ◽  
Breezy Squires ◽  
Brock A. Stenfors ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Functional Group ◽  
Lone Pair ◽  
Ring System ◽  
Private Communication ◽  
Bond Lengths ◽  
Imide Ring ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The syntheses and crystal structures of the two title compounds, C11H10O3 (I) and C17H14BrNO2 (II), both containing the bicyclo[2.2.2]octene ring system, are reported here [the structure of I has been reported previously: White & Goh (2014). Private Communication (refcode HOKRIK). CCDC, Cambridge, England]. The bond lengths and angles of the bicyclo[2.2.2]octene ring system are similar for both structures. The imide functional group of II features carbonyl C=O bond lengths of 1.209 (2) and 1.210 (2) Å, with C—N bond lengths of 1.393 (2) and 1.397 (2) Å. The five-membered imide ring is nearly planar, and it is positioned exo relative to the alkene bridgehead carbon atoms of the bicyclo[2.2.2]octene ring system. Non-covalent interactions present in the crystal structure of II include a number of C—H...O interactions. The extended structure of II also features C—H...O hydrogen bonds as well as C—H...π and lone pair–π interactions, which combine together to create supramolecular sheets.

Sign in / Sign up

Export Citation Format

Share Document