Information card for entry 4123556

Structure parameters

• Formula: C34 H58 Ni2 S2
• Calculated formula: C34 H58 Ni2 S2
• SMILES: [c]12([cH]3[c]4([c]5([c]1(C(C)C)[Ni]12345S[Ni]2345([c]6([cH]5[c]4([c]3([c]26C(C)C)C(C)C)C(C)C)C(C)C)[S]1)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: 18.6531 ± 0.0006 Å
• b: 17.7478 ± 0.0006 Å
• c: 11.4205 ± 0.0004 Å
• α: 90°
• β: 116.229 ± 0.002°
• γ: 90°
• Cell volume: 3391.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No