Information card for entry 4088410

Structure parameters

• Formula: C22 H18 Ni3 S4
• Calculated formula: C22 H18 Ni3 S4
• SMILES: [Ni]12345([S]6[Ni]78[S](c9c6cccc9)[Ni]69%10%11([S]8c8c([S]17)cccc8)[cH]1[cH]%10[cH]%11[cH]6[cH]91)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 7.7348 ± 0.0001 Å
• b: 15.8097 ± 0.0003 Å
• c: 17.5647 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2147.9 ± 0.06 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No