Information card for entry 4088411

Structure parameters

• Formula: C16 H22 Ni3 S4
• Calculated formula: C16 H22 Ni3 S4
• SMILES: [cH]12[cH]3[Ni]45671([S]1CCC[S]8[Ni]9%10%11%12%13([cH]%14[cH]9[cH]%10[cH]%11[cH]%12%14)[S]9CCC[S]4[Ni]718%139)[cH]3[cH]5[cH]26
• Title of publication: Effect of Pyramidalization of the M2(SR)2Center: The Case of (C5H5)2Ni2(SR)2
• Authors of publication: Chambers, Geoffrey M.; Rauchfuss, Thomas B.; Arrigoni, Federica; Zampella, Giuseppe
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 836
• a: 5.6021 ± 0.0016 Å
• b: 19.865 ± 0.006 Å
• c: 8.345 ± 0.002 Å
• α: 90°
• β: 90.321 ± 0.003°
• γ: 90°
• Cell volume: 928.7 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No