Information card for entry 4088409

Structure parameters

• Formula: C16 H22 Ni3 S4
• Calculated formula: C16 H22 Ni3 S4
• SMILES: C1C[S]2[Ni]3456[S]([Ni]789%104([cH]4[cH]7[cH]8[cH]9[cH]%104)[S]3C1)CCC[S]5[Ni]134526[cH]2[cH]3[cH]5[cH]1[cH]42
• 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: 13.3769 ± 0.0004 Å
• b: 13.3769 ± 0.0004 Å
• c: 25.1645 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4503 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No