Information card for entry 2022489

Structure parameters

• Common name: Chlorido(3-formylpyridine 4-phenylthiosemicarbazone-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)copper(I) acetonitrile monosolvate
• Chemical name: Chlorido[(<i>E</i>)-<i>N</i>-phenyl-2-(pyridin-3-ylmethylidene)hydrazine-1-carbothioamide-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetonitrile monosolvate
• Formula: C51 H45 Cl Cu N5 P2 S
• Calculated formula: C51 H45 Cl Cu N5 P2 S
• Title of publication: Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds
• Authors of publication: Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• a: 18.7299 ± 0.0009 Å
• b: 11.1592 ± 0.0002 Å
• c: 21.6646 ± 0.0007 Å
• α: 90°
• β: 96.296 ± 0.004°
• γ: 90°
• Cell volume: 4500.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes