Information card for entry 4123558

Structure parameters

• Formula: C54 H88 Co Ni2 S2
• Calculated formula: C54 H88 Co Ni2 S2
• SMILES: [Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[Ni]12345(S[Ni]6789(S1)[c]1([cH]9[c]8([c]7([c]61C(C)C)C(C)C)C(C)C)C(C)C)[c]1([c]2([c]3([c]4([cH]51)C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global Analysis of M2E2 Compounds: A Case for Quantized E2(n-) Oxidation Levels with n = 2, 3, or 4.
• Authors of publication: Yao, Shu A.; Martin-Diaconescu, Vlad; Infante, Ivan; Lancaster, Kyle M.; Götz, Andreas W; DeBeer, Serena; Berry, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 4993 - 5011
• a: 20.995 ± 0.004 Å
• b: 11.757 ± 0.002 Å
• c: 21.175 ± 0.004 Å
• α: 90°
• β: 99.84 ± 0.03°
• γ: 90°
• Cell volume: 5149.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No