Information card for entry 4088417

Structure parameters

• Formula: C17 H24 B Cl2 F4 Ni3 S4
• Calculated formula: C17 H24 B Cl2 F4 Ni3 S4
• SMILES: [Ni]12345[Ni]6789%10([S]2CCC[S]4[Ni]24%11%121([S]3CCC[S]5%10)[cH]1[cH]2[cH]%11[cH]%12[cH]41)[cH]1[cH]6[cH]8[cH]9[cH]71.ClCCl.[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: 13.3664 ± 0.0005 Å
• b: 12.7847 ± 0.0005 Å
• c: 14.7048 ± 0.0006 Å
• α: 90°
• β: 102.97 ± 0.0019°
• γ: 90°
• Cell volume: 2448.73 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103.51 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No