Information card for entry 7014364

Structure parameters

• Formula: C91 H80 Cl6 Cu2 N2 Ni O4 P4 S6
• Calculated formula: C91 H80 Cl6 Cu2 N2 Ni O4 P4 S6
• SMILES: [Ni]12([S](C(=N\S(=O)(=O)c3ccc(cc3)C)\S1)[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]1[Cu]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C1N2S(=O)(=O)c1ccc(C)cc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl
• 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: 13.144 ± 0.005 Å
• b: 13.801 ± 0.005 Å
• c: 25.209 ± 0.005 Å
• α: 85.998 ± 0.005°
• β: 83.325 ± 0.005°
• γ: 81.99 ± 0.005°
• Cell volume: 4491 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No