Information card for entry 4088415

Structure parameters

• Formula: C14 H20 B F4 Ni2 S2
• Calculated formula: C14 H20 B F4 Ni2 S2
• SMILES: [Ni]123456([Ni]789%10([S]1CC)([S]2CC)[cH]1[cH]9[cH]7[cH]%10[cH]81)[cH]1[cH]4[cH]5[cH]3[cH]61.[B](F)(F)(F)[F-]
• 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: 19.2286 ± 0.0012 Å
• b: 11.7426 ± 0.0007 Å
• c: 17.1158 ± 0.0011 Å
• α: 90°
• β: 116.253 ± 0.0019°
• γ: 90°
• Cell volume: 3466 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No