Information card for entry 7035604

Structure parameters

• Formula: C52 H74 Ni O2 P2 S2
• Calculated formula: C52 H74 Ni O2 P2 S2
• SMILES: [Ni]1(Sc2c(c3ccc(c4c(S1)c(cc(c4)C(C)(C)C)c1c(C)cc(C)cc1C)cc3)cc(C(C)(C)C)cc2c1c(cc(cc1C)C)C)([P](C)(C)C)[P](C)(C)C.CO.OC
• Title of publication: Binuclear complexes of Ni(i) from 4-terphenyldithiophenol.
• Authors of publication: Koch, Felix; Schubert, Hartmut; Sirsch, Peter; Berkefeld, Andreas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13315 - 13324
• a: 13.5105 ± 0.0002 Å
• b: 12.1898 ± 0.0002 Å
• c: 29.9385 ± 0.0005 Å
• α: 90°
• β: 91.763 ± 0.001°
• γ: 90°
• Cell volume: 4928.25 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No