scholarly journals Bis(pyrrolidinium) hexachloridostannate: a redetermination

IUCrData ◽  
2018 ◽  
Vol 3 (10) ◽  
Author(s):  
Kazuma Gotoh ◽  
Hiroyuki Ishida
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Octahedral Geometry ◽  
The Other ◽  
Mirror Plane ◽  
Site Symmetry ◽  
Special Position ◽  
Compound C ◽  
Twist Conformation ◽  
Cl Atoms

The crystal structure of the title compound, (C4H10N)2[SnCl6], has been redetermined at 180 K. All atoms were located with higher precision than the previous structure determined at room temperature [Ishida et al. (2000). J Mol. Struct. 524, 95–103]. In the crystal, the SnIV atom is located on a special position of site symmetry 2/m and is coordinated by six Cl atoms in a pseudo-octahedral geometry. Of the six Cl atoms, two equivalent axial atoms lie on the mirror plane [Sn—Cl = 2.4281 (6) Å] and the other four equivalent equatorial atoms lie on general positions [Sn—Cl = 2.4285 (4) Å]. The N atom of the pyrrolidinium cation lies on a mirror plane and the other atoms of the cation are disordered over two sites with respect to the mirror plane. Each component of the disordered five-membered rings adopts a twist conformation. The cations and anions are connected via N—H...Cl hydrogen bonds, forming a tape-like structure propagating along [010].

scholarly journals Redetermination of 1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane

2014 ◽  
Vol 70 (3) ◽  
pp. o266-o266 ◽  
Author(s):  
Augusto Rivera ◽  
Jaime Ríos-Motta ◽  
Michael Bolte
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Room Temperature ◽  
Van Der Waals ◽  
The Other ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
Temperature Study ◽  
Compound C ◽  
Van Der Waals Contacts

The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974).J. Chem. Soc. Perkin Trans. 2, pp. 1136–1141]. The complete molecule is generated by -42msymmetry, with one quarter of a molecule [one N atom (site symmetrym), two C atoms (one with site symmetrymand the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional interactions beyond van der Waals contacts are apparent in the crystal structure.

Ethylenediammonium tetraaquabis(pyridine-3,5-dicarboxylato-κN)cuprate(II) dihydrate

2006 ◽  
Vol 62 (5) ◽  
pp. m1027-m1029 ◽  
Author(s):  
Alejandro Dorazco-Gonzalez ◽  
Ruben A. Toscano ◽  
Virginia Gómez-Vidales ◽  
Jesús Valdés-Martínez
Keyword(s):  
Crystal Structure ◽  
Electron Spin Resonance ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Inversion Center ◽  
Aromatic Rings ◽  
Special Position ◽  
Compound C ◽  
Dimensional Network ◽  
Spin Resonance

In the title compound, (C2H10N2)[Cu(C7H3NO4)2(H2O)4]·2H2O, the CuII ion occupies a special position on an inversion center and has an elongated octahedral geometry with the pyridine-3,5-dicarboxylate ligands in trans positions. The ethylenediammonium cation is also in a special position on an inversion center located at the mid-point of the C—C bond. Multiple crystallographically independent hydrogen bonds form a three-dimensional network in the crystal structure. π–π Interactions between aromatic rings of the pyridine-3,5-dicarboxylate ligand are observed. The electron-spin resonance (ESR) spectrum is in agreement with an elongated octahedral geometry.

catena-Poly[[aqua(N,N-dimethylformamide-κO)strontium(II)]-bis[μ-2-(4-carboxyphenoxy)propionato-κ3 O,O′:O′]]

2007 ◽  
Vol 63 (11) ◽  
pp. m2849-m2849 ◽  
Author(s):  
Li-Li Kong ◽  
Shan Gao ◽  
Li-Hua Huo ◽  
Seik Weng Ng
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Zigzag Chain ◽  
Site Symmetry ◽  
Acceptor Site ◽  
Special Position ◽  
Dimensional Network

In the crystal structure of the polymeric title compound, [Sr(C10H9O5)2(C3H7NO)(H2O)] n , the SrII atom is O,O′-chelated by the carboxylate end of two 2-(4-carboxyphenoxy)propionate monoanions, and is coordinated by a water molecule and a dimethylformamide (DMF) molecule. It also interacts with the carboxylate O atom of two adjacent monoanions; these bonds give rise to a zigzag chain along the a axis. Meanwhile, the carboxyl –CO2H end of the anion interacts with an acceptor site [O...O = 2.629 (4) Å]; this interaction and hydrogen bonding involving the water molecule [O...O = 3.191 (5) Å] give rise to a three-dimensional network. The eight coordinating O atoms comprise an irregular polyhedron around the metal atom. The Sr atom, the water O atom, and the N and O atoms of the DMF molecule lie on a special position of site symmetry m; the DMF molecule is disordered about the mirror plane.

scholarly journals Ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-d][1,3]dioxol-5-yl]-3-{(3S)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-d][1,3]dioxol-5-yl]-5-oxoisoxazolidin-2-yl}propanoate chloroform monosolvate

IUCrData ◽  
2020 ◽  
Vol 5 (6) ◽  
Author(s):  
Aldo Guillermo Amaro Hernández ◽  
Tomasa Rodríguez Tzompantzi ◽  
Álvaro Dávila García ◽  
Rosa Luisa Meza-León ◽  
Sylvain Bernès
Keyword(s):  
Absolute Configuration ◽  
Diffraction Data ◽  
Michael Addition ◽  
Room Temperature ◽  
Resonant Scattering ◽  
Systematic Errors ◽  
The Other ◽  
Compound C ◽  
Cl Atoms ◽  
Absolute Structure

The title compound, C22H33NO12·CHCl3, was obtained as a product of a double aza-Michael addition of hydroxylamine on a Chiron with a known absolute configuration. The enantiopure compound crystallized as a chloroform solvate, in space group P1, and diffraction data were collected at room temperature with Ag Kα radiation. The Flack parameter refined to x = −0.01 (16); however, the Flack and Watkin 2AD plot clearly shows that differences between Friedel opposites (the D component of the plot) do not carry any reliable information about resonant scattering of Cl atoms, and are rather dominated by random and systematic errors. The RD factor calculated using 1941 acentric Friedel pairs is RD = 0.995. On the other hand, the 2A component of the plot, related to average intensities of Friedel pairs, shows that data are of good quality (RA = 0.069). This example illustrates that while using Ag Kα radiation (λ = 0.56083 Å), scatterers heavier than Cl should be present in a chiral crystal in order to determine confidently the absolute structure of the crystal.

scholarly journals catena-Poly[(triaquazinc)-μ-furan-2,5-dicarboxylato-κ3O2:O2,O2′]

2012 ◽  
Vol 68 (4) ◽  
pp. m500-m500 ◽  
Author(s):  
Ya-Feng Li ◽  
Yue Gao ◽  
Yue Xu ◽  
Xiao-Lin Qin ◽  
Wen-Yuan Gao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Octahedral Geometry ◽  
The Other ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Site Symmetry ◽  
Carboxylate Group ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral

In the crystal structure of the title compound, [Zn(C6H2O5)(H2O)3]n, an infinite chain is formed along [001] by linking of the Zn(H2O)3entities with one carboxylate group of the furan-2,5-dicarboxylate ligand. Adjacent chains are linked by Owater—H...O hydrogen-bonding interactions. The Zn(H2O)3O3polyhedron displays a distorted octahedral geometry with one weak Zn—Ocarboxylatecoordination [2.433 (8) A°] and two water molecules located in axial positions. Except for one of the axial water molecules and two adjacent H atoms, the other atoms (including H atoms) possess site symmetrym.

scholarly journals Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1384-1387
Author(s):  
Marwen Chouri ◽  
Habib Boughzala
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Molar Ratio ◽  
Water Molecules ◽  
Site Symmetry ◽  
Two Dimensional ◽  
Slow Evaporation ◽  
Solution Ph

The title compound bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was obtained by slow evaporation at room temperature of a hydrochloric aqueous solution (pH = 1) containing bismuth(III) nitrate and 1,4-diazabicyclo[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10]4−bioctahedra (site symmetry -1) separated by layers of organic 1,4-diazoniabicyclo[2.2.2]octane dications [(DABCOH2)2+] and water molecules. O—H...Cl, N—H...O and N—H...Cl hydrogen bonds lead to additional cohesion of the structure.

Hemi{tris(picolinic acid-κ2 N,O)iron(II)/tris(picolinato-κ2 N,O)iron(II)} hemi(tetrafluoroborate)

2006 ◽  
Vol 62 (5) ◽  
pp. m1112-m1113
Author(s):  
Djulia Onggo ◽  
Fatimah Martak ◽  
Ismunandar ◽  
Bohari M. Yamin ◽  
Seik Weng Ng
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Picolinic Acid ◽  
Site Symmetry ◽  
Special Position

The crystal structure of the title compound, [Fe(C6H4NO2)(C6H4.5NO2)(C6H5NO2)](BF4)0.5, is regarded as consisting of disordered mononuclear [FeII(C6H4.5NO2)3]0.5+ cations and tetrafluoroborate anions. The N,O-chelated Fe lies on a special position of site symmetry 3 and the acid H atom on a special position of site symmetry \overline{1}. The B atom is located on a special position of site symmetry \overline{3}. The disordered mononuclear units are linked through the acid H atom into a layer motif.

scholarly journals Crystal structure of 1,3-diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide

2014 ◽  
Vol 70 (11) ◽  
pp. o1163-o1164 ◽  
Author(s):  
Sambasivarao Kotha ◽  
Rama Gunta
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Double Bonds ◽  
Envelope Conformation ◽  
Compound C ◽  
Membered Heterocycle

The title compound C15H20O2S, was identified as a product of diallylation of themeso-isomer of the corresponding norbornene sulfone, and it is an achiral compound. The five-membered heterocycle adopts an envelope conformation with the S atom deviating by 0.795 (3) Å from the other atoms of the ring (r.m.s. deviation = 0.0131). Both allyl groups areanti-oriented relative to the S atom but their double bonds are directed in opposite directions relative to the plane of the heterocycle.

scholarly journals Crystal structure of (+)-(1S,5S,6S,7S,10S,11S,16S)-16-hydroxy-7-(methoxymethoxy)-11,15,18,18-tetramethyl-3,13-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-10-yl benzoate

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Takeshi Oishi ◽  
Keisuke Fukaya ◽  
Takaaki Sato ◽  
Noritaka Chida
Keyword(s):  
Molecular Conformation ◽  
Three Dimensional ◽  
The Other ◽  
Helical Chain ◽  
Compound C ◽  
Dimensional Network ◽  
Twist Conformation ◽  
Tetracyclic System ◽  
The Mean ◽  
Graph Set

In the fused tetracyclic system of the title compound, C29H36O9, the five-membered dioxolane ring adopts a twist conformation; the two adjacent C atoms deviate alternately from the mean plane of the other three atoms by −0.252 (6) and 0.340 (6) Å. The cyclohexane, cyclohexene and central cyclooctane rings show chair, half-chair and boat-chair forms, respectively. There are three intramolecular C—H...O interactions supporting the molecular conformation, with one S(6) and two S(7) graph-set motifs. In the crystal, intermolecular O—H...O hydrogen bonds connect the molecules into a helical chain running along the c-axis direction, generating a C(7) graph-set motif. The chains are further linked by intermolecular C—H...O interactions to construct a three-dimensional network. There is no valid C—H...π interaction.

scholarly journals Synthesis and crystal structure of (E)-1,2-bis[2-(methylsulfanyl)phenyl]diazene

2019 ◽  
Vol 75 (11) ◽  
pp. 1808-1811
Author(s):  
Jonas Hoffmann ◽  
Thomas J. Kuczmera ◽  
Enno Lork ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Dimethyl Disulfide ◽  
Hirshfeld Surface ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Synthesis And Crystal Structure ◽  
Compound C ◽  
Azo Group ◽  
Subsequent Quenching

The title compound, C14H14N2S2, was obtained by transmetallation of 2,2′-bis(trimethylstannyl)azobenzene with methyl lithium, and subsequent quenching with dimethyl disulfide. The asymmetric unit comprises two half-molecules, the other halves being completed by inversion symmetry at the midpoint of the azo group. The two molecules show only slight differences with respect to N=N, S—N and aromatic C=C bonds or angles. Hirshfeld surface analysis reveals that except for one weak H...S interaction, intermolecular interactions are dominated by van der Waals forces only.

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