Synthesis and coordination chemistry of neutral phospha(iii)guanidines. Formation of 1-aza-3-phospha-4-metallacyclobut-1-ene rings at group 6 metalsElectronic supplementary information (ESI) available: an ORTEP representation and bond lengths and angles for 3a; crystal structure and refinement data, bond lengths and angles and an ORTEP representation of the molecular structure of Mo(CO)4(pip)2. See http://www.rsc.org/suppdata/dt/b3/b302554c/

2003 ◽  
pp. 2573 ◽  
Author(s):  
Joanna Grundy ◽  
Martyn P. Coles ◽  
Peter B. Hitchcock
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Coordination Chemistry ◽  
Supplementary Information ◽  
Bond Lengths ◽  
Group 6

Crystal and molecular structure of L-prolinatodiphenylboron

1977 ◽  
Vol 55 (6) ◽  
pp. 958-965 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Conformational Disorder ◽  
Full Matrix ◽  
Space Group ◽  
Bond Lengths

Crystals of L-prolinatodiphenylboron are monoclinic, a = 5.9427(5), b = 14.4633(7), c = 8.9654(4) Å, β = 98.423(8)°, Z = 2, space group P21. The structure was solved by direct methods and was refined by full-matrix least-squares procedures to a final R of 0.037 and Rw of 0.053 for 1477 reflections with I ≥ 3σ(I). The proline ring exhibits conformational disorder. The crystal structure consists of discrete molecules linked by N—H … O hydrogen bonds (N … O = 2.893(3) Å) along the short a axis. Intramolecular N—B coordination occurs to form a system of two fused five-membered rings. Bond lengths (corrected for libration) are: N—B, 1.630(3), O—B, 1.529(3), O—C, 1.219(3) and 1.300(3), N—C, 1.506(3) and 1.507(3), C(sp3)–C(sp3), 1.525(4), C(sp2)—C(sp3), 1.517(3), and mean C—C(phenyl), 1.394 Å.

Crystal and Molecular Structure of B-Phenyl-diptychboroxazolidine,

1975 ◽  
Vol 53 (10) ◽  
pp. 1393-1401 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Thermal Motion ◽  
Full Matrix ◽  
Space Group ◽  
Bond Lengths

Crystals of B-phenyl-dictychboroxazolidine are monoclinic, a = 8.4977(4), b = 9.0617(5), c = 7.0105(3) Å, β = 111.627(3)°, Z = 2, space group P21. The structure was solved by direct methods and was refined by full-matrix least squares procedures to a final R of 0.040 for 967 reflections with I ≥ 3σ(I). The bond lengths involving nonhydrogen atoms have been corrected for thermal motion. Bond lengths are: B—O, 1.460(3) and 1.474(3), B—N, 1.666(3), B—C, 1.613(3), C—O, 1.411(3) and 1.419(3), C—N, 1.485(3) and 1.486(3), C(sp3)—C(sp3), 1.514(4) and 1.524(4), C—C(ar), 1.384–1.400(4–6), mean C—H, 0.98(4), and N—H, 0.87(5) Å. The crystal structure consists of discrete molecules of B-phenyl-diptychboroxazolidine each linked to two others by N—H … O hydrogen bonds (O … N = 2.914(3) Å) to form continuous spirals along b.

Koordinationschemie perhalogenierter Cyclopentadiene und Alkine, XI [1].Darstellung einiger Cymantrenyl-mono- und bis-thioether mit einer weiteren funktionellen Gruppe am Cyclopentadienylring. Molekülstruktur von [C5Cl2(SMe)2(PPh2)]Mn(CO)3 / Coordination Chemistry of Perhalogenated Cyclopentadienes and Alkynes, XI [1]Synthesis of Some Cymantrene Mono- and Bis-Thioethers with One Additional Functional Group on the Cyclopentadienyl Ring. Molecular Structure of [C5Cl2(SMe)2(PPh2)]Mn(CO)3

1993 ◽  
Vol 48 (5) ◽  
pp. 583-590 ◽  
Author(s):  
Karlheinz Sünkel ◽  
Adrian Blum ◽  
Barbara Wagner
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Coordination Chemistry ◽  
Carboxylic Acid ◽  
Acid Chloride ◽  
Functional Group ◽  
Urea Derivative ◽  
Cyclopentadienyl Complexes ◽  
Work Up

Chiral Cyclopentadienyl Complexes, Crystal StructureThe reaction of [C5Cl4(SMe)]Mn(CO)3 (la) with n-butyllithium and the electrophiles SiMe3Cl, CO2, or PPh2Cl regiospecifically yields the chiral 1,3-disubstituted functional cymantrene thioethers [C5Cl3(SMe)R]Mn(CO)3 (R = SiMe3 (2), COOLi (3a), PPh2 (4)). 3 a can be protonated to give the corresponding carboxylic acid (3b), which in turn can be transformed to the acid chloride [C5Cl3(SMe)(COCl)]Mn(CO)3 (3c). 3c reacts with NaN3 to yield after work-up the urea derivative OC[[NH—C5Cl3(SMe)]Mn(CO)3]2 (3d). Using the cymantrene bisthioethers [C5Cl3(SR)2]Mn(CO)3 (R = Me, 5a, Ph, 5b) as starting materials, the carboxyl derivatives [C5Cl2(SMe)2(COR)]Mn(CO)3 (R = OLi, 6a, OH, 6b, Cl, 6c) and the potential organometallic S,P-chelate ligands [C5Cl2(SR)2(PPh2)]Mn(CO)3 (R = Me, 7a, Ph, 7b) can be obtained. The crystal structure determination of 7a (C22H16O3PS2Cl2Mn, monoclinic, P 21/c, a = 18.714(6) A, b = 9.506(3) A, c = 14.475(3) Α, β = 109.18(2)°, V = 2432.1(12) Α3, Z = 4) shows an orientation of the neighbouring PPh2- and SMe groups, that allows chelation of an additional metal fragment.

Synthese und Kristallstruktur des funktionalisierten Molybdän(VI)- Alkin-Komplexes [MoCl4(Ph – C ≡ C-Se- C4H9)(SEt2)] / Synthesis and Crystal Structure of the Functionalized Molybdenum Alkyne Complex [MoCl4(Ph-C≡C-Se-C4H9)(SEt2)]

1996 ◽  
Vol 51 (7) ◽  
pp. 1049-1052 ◽  
Author(s):  
Michael Platea ◽  
Kurt Dehnicke ◽  
Sonja Abram ◽  
Ulrich Abramb
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Sulfur Atom ◽  
Structure Determination ◽  
Molybdenum Atom ◽  
Dichloromethane Solution ◽  
Synthesis And Crystal Structure ◽  
Bond Lengths ◽  
Structure Solution

[MoCl4(Ph-C≡C-Se-C4H9)(SEt2)] has been prepared by the reaction of trans-[MoCl4(SEt2)2] with Ph-C≡C-Se-C4H9 in dichloromethane solution. The complex was characterized by IR spectroscopy and by a crystal structure determination. Space group P21/c. Z = 4. structure solution with 4595 independent reflections. R = 0.057 for reflections with I > 2σ(I). Lattice dimensions at -65°C: a = 1002.8(2). b = 730.74(5), c = 2703.1(7) pm. β = 95.78(1)°. The complex has a molecular structure in which the molybdenum atom is seven-coordinate by four chlorine ligands, by the two alkyne carbon atoms, and in irons position to the latter by the sulfur atom of the thioether molecule. The MoC bond lengths of 190.2 and 200.9 pm are surprisingly different.

Notizen: Die Kristallstruktur des Rhenium-Tolankomplexes [ReCl4(PhC ≡ CPhXOPCl3)] / The Crystal Structure of the Rhenium-tolane Complex [ReCl4(PhC ≡ CPh)(OPCl3)]

1993 ◽  
Vol 48 (7) ◽  
pp. 1019-1022 ◽  
Author(s):  
Gerlinde Frenzen ◽  
Dorothea Wolff von Gudenberg ◽  
Kurt Dehnicke
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Oxygen Atom ◽  
Bond Length ◽  
Trans Position ◽  
X Ray ◽  
Bond Lengths ◽  
In Trans ◽  
Ray Methods ◽  
Ligand Bond

The crystal structure of [ReCl4(PhC = CPh)(OPCl3)] was solved with X-ray methods. Space group P1̄, Z = 2, 2085 observed unique reflections, R = 0.029. Lattice dimensions at -70°C: a = 857.0(2), b = 937.9(2), c = 1249.6(2) pm, α = 87.43(3)°, β = 83.48(3)°, γ = 89.80(3)°. [ReCl4(PhC ≡ CPh)(OPCl3)] has a molecular structure with the alkyne ligand bonded side-on (bond lengths Re-C 198.9(8) and 198.6(7) pm). The oxygen atom of the solvating POCl3 molecule is coordinated in trans position to the ReC2 unit of the alkyne ligand (bond length Re-O 226.7(5) pm).

scholarly journals Crystal structure of dichloridobis(1,3-diisopropyl-4,5-dimethyl-2H-imidazole-2-thione-κS)zinc(II)

2014 ◽  
Vol 70 (11) ◽  
pp. m384-m384 ◽  
Author(s):  
Ulrich Flörke ◽  
Aziza Ahmida ◽  
Hans Egold ◽  
Gerald Henkel
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Imidazole Ring ◽  
Bond Lengths ◽  
Cu Complex ◽  
The Difference ◽  
Centrosymmetric Dimers ◽  
Packing Effects

The molecular structure of the title compound, [ZnCl2(C11H20N2S)2], shows tetrahedral Zn coordination from two Cl ligands and two thione groups. The Zn—Cl bond lengths differ sligthly at 2.2310 (10) and 2.2396 (11) Å while the Zn—S bond lengths are equal at 2.3663 (9) and 2.3701 (10) Å. The Cl—Zn—Cl angle is 116.04 (4) and S—Zn—S is 101.98 (3)°. All other angles at the central Zn atom range from 108.108 (3) to 110.21 (4)°. The C—S—Zn angles are 100.75 (10) and 103.68 (11)°, the difference most probably resulting from packing effects, as both the C—S and both the S—Zn bonds are equal in each case. The two imidazole ring planes make a dihedral angle of 67.9 (1)°. The CH3groups of one isopropyl moiety are disordered over two sets of sites with occupation factors of 0.567 (15) and 0.433 (15). It may be noteworthy that the isomolecular Cu complex shows a different crystal packing (group–subgroup relation) with the Cu atom lying on a twofold rotation axis. In the crystal, the shortest non-bonding contact is a C—H...Cl interaction. This leads to the formation of centrosymmetric dimers that are stacked along thec-axis.

scholarly journals Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine

2020 ◽  
Vol 76 (3) ◽  
pp. 452-455
Author(s):  
Brock A. Stenfors ◽  
Richard J. Staples ◽  
Shannon M. Biros ◽  
Felix N. Ngassa
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Title Compound ◽  
Pyrrolidine Ring ◽  
Torsion Angles ◽  
Bond Lengths ◽  
Compound C ◽  
Sulfonamide Group

The molecular structure of the title compound, C11H15NO2S, features a sulfonamide group with S=O bond lengths of 1.4357 (16) and 1.4349 (16) Å, an S—N bond length of 1.625 (2) Å, and an S—C bond length of 1.770 (2) Å. When viewing the molecule down the S—N bond, both N—C bonds of the pyrrolidine ring are oriented gauche to the S—C bond with torsion angles of −65.6 (2)° and 76.2 (2)°. The crystal structure features both intra- and intermolecular C—H...O hydrogen bonds, as well as intermolecular C—H...π and π–π interactions, leading to the formation of sheets parallel to the ac plane.

scholarly journals N-Iod-triphenylphosphanimin. Synthese und Kristallstrukturen von [Me3SiNPPh3· ICl] und Ph3PNI / N -Iodo-triphenylphosphaneimine. Synthesis and Crystal Structures of [Me3SiNPPh3 · ICl] and Ph3PNI

1996 ◽  
Vol 51 (12) ◽  
pp. 1739-1743 ◽  
Author(s):  
Jutta Grebe ◽  
Frank Weller ◽  
Kurt Dehnicke
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Iodine Atom ◽  
Bond Angle ◽  
Potassium Fluoride ◽  
Linear Arrangement ◽  
Space Group ◽  
Bond Lengths ◽  
Structure Determinations ◽  
Donor Acceptor

N-Iodo-triphenylphosphaneimine, Ph3PNI, has been prepared by thermolysis of the donor acceptor complex [Me3SiNPPh3·ICl] in boiling acetonitrile in the presence of potassium fluoride. Both compounds have been characterized by IR spectroscopy and by crystal structure determinations. [Me3SiNPPh3 · ICl]: Space group P1̄, Z = 2, a = 888.3(1), b = 1070.7( 1), c = 1310.2( 1) pm, α = 95.15( 1)°, β = 108.67( 1)°, γ = 97.78( 1)° at 20°C. The complex has a molecular structure in which the N atom of the phosphaneimine is connected with the iodine atom of the ICI molecule in a linear arrangement N-I-Cl with bond lengths N-I = 232.7 pm, I-Cl = 255.37 pm. \Ph3PNI: Space group P21/n, Z = 4, a = 952.8(1), b = 1800.8(2), c = 1003.6(1) pm, β = 110.25(1)° at -50°C. The compound forms monomeric molecules with bond lengths PN = 159.1 pm, I-N = 205.6 pm and an INP bond angle of 113.3°.

Synthesis, Crystal Structure and Intramolecular Interactions of 2-Methyl-3-(2-Methylphenyl)but-1-ene-1,1-dicarbonitrile (MMBD)

1996 ◽  
Vol 49 (9) ◽  
pp. 951 ◽  
Author(s):  
SJ Grabowski ◽  
SJ Grabowski ◽  
J Wilamowski ◽  
J Wilamowski ◽  
D Osman ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Intramolecular Interactions ◽  
Am1 Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Angles ◽  
Bond Lengths ◽  
Intramolecular Hydrogen

2-Methyl-3-(2-methylphenyl)but-1-ene-1,1-dicarbonitrile (MMBD) has been synthesized from 3-(o-tolyl)butan-2-one. The crystal and molecular structure of this compound was solved by X-ray diffraction, with estimated standard deviations ≤ � 0.005 Ǻ for bond lengths, and ≤ 0.3° for bond angles. Intramolecular interactions of the C≡N group, i.e. of the C-H...N, C-H...π (electrons) and C-H...C type, were observed, and the possibility of weak intramolecular hydrogen bridges in the molecule of MMBD was considered. The geometry of the MMBD molecule from AM1 calculations was compared with the X-ray structure.

Synthesis, Conformational Analysis and Crystal Structure of New Thioxo, Oxo, Seleno Diastereomeric Cyclophosphamides Containing 1,3,2-dioxaphosphorinane

2019 ◽  
Vol 23 (2) ◽  
pp. 205-213
Author(s):  
Dorra Kanzari-Mnallah ◽  
Med L. Efrit ◽  
Jiří Pavlíček ◽  
Frédéric Vellieux ◽  
Habib Boughzala ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Chemical Shifts ◽  
Structural Determination ◽  
Conformational Study ◽  
Functional Theory ◽  
One Step ◽  
High Resolution Mass Spectroscopy ◽  
Resolution Mass

Thioxo, Oxo and Seleno diastereomeric cyclophosphamides containing 1,3,2- dioxaphosphorinane are prepared by a one-step chemical reaction. Their structural determination is carried out by means of Nuclear Magnetic Resonance NMR (31P, 1 H, 13C) and High-Resolution Mass Spectroscopy (HRMS). The conformational study of diastereomeric products is described. Density Functional Theory (DFT) calculations allowed the identification of preferred conformations. Experimental and calculated 31P, 13C, 1H NMR chemical shifts are compared. The molecular structure of the 2-Benzylamino-5-methyl-5- propyl-2-oxo-1,3,2-dioxaphosphorinane (3d) has been determined by means of crystal Xray diffraction methods.

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