Information card for entry 7014363

Structure parameters

• Formula: C85 H87 Cu2 N O7 P4 S3
• Calculated formula: C85 H87 Cu2 N O7 P4 S3
• SMILES: [Cu]1([S]2[Cu]([S]=C2N1S(=O)(=O)c1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC.OC.OC.OC
• Title of publication: Unprecedented coordination of dithiocarbimate in multinuclear and heteroleptic complexes.
• Authors of publication: Singh, Bandana; Drew, Michael G. B.; Kociok-Kohn, Gabriele; Molloy, Kieran C.; Singh, Nanhai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 623 - 631
• a: 19.785 ± 0.002 Å
• b: 16.651 ± 0.002 Å
• c: 24.213 ± 0.003 Å
• α: 90°
• β: 94.18 ± 0.002°
• γ: 90°
• Cell volume: 7955.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1319
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No