Information card for entry 2005899

Structure parameters

• Formula: C50 H44 Cl2 Cu2 N2 O2 P2 S4
• Calculated formula: C50 H44 Cl2 Cu2 N2 O2 P2 S4
• SMILES: O.[P](c1ccccc1)([Cu]1([S]=C2Nc3c(S2)cccc3)[Cl][Cu]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([S]=C2Nc3c(S2)cccc3)[Cl]1)(c1ccccc1)c1ccccc1.O
• Title of publication: Bis{μ-chloro-[2(3<i>H</i>)-benzothiazolethione](triphenylphosphine)copper(I)} Dihydrate
• Authors of publication: Shibahara, T.; Kobayashi, S.; Long, D.; Xin, X.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 58 - 60
• a: 17.133 ± 0.003 Å
• b: 13.714 ± 0.001 Å
• c: 10.776 ± 0.001 Å
• α: 90°
• β: 98.6 ± 0.01°
• γ: 90°
• Cell volume: 2503.5 ± 0.5 ų
• Cell temperature: 292.7 K
• Ambient diffraction temperature: 292.7 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.0859
• Goodness-of-fit parameter for significantly intense reflections: 1.658
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No