Information card for entry 4123563

Structure parameters

• Formula: C34 H58 B F4 Ni
• Calculated formula: C34 H58 B F4 Ni
• SMILES: [Ni]12345678([c]9([c]1([cH]2[c]3([c]49C(C)C)C(C)C)C(C)C)C(C)C)[c]1([c]8([c]7([c]6([cH]51)C(C)C)C(C)C)C(C)C)C(C)C.[B](F)(F)(F)[F-]
• 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: 16.2284 ± 0.0006 Å
• b: 18.9794 ± 0.0008 Å
• c: 21.5049 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6623.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No