Information card for entry 4317707

Structure parameters

• Formula: C27 H43 B Ni S3
• Calculated formula: C27 H43 B Ni S3
• SMILES: [Ni]12([S](C[B](C[S]1C(C)(C)C)(c1ccccc1)c1ccccc1)C(C)(C)C)[S](C2)C(C)(C)C
• Title of publication: Nickel Complexes of Bidentate [S2] and [SN] Borato Ligands
• Authors of publication: Pinghua Ge; Arnold L. Rheingold; Charles G. Riordan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1383 - 1390
• a: 9.7472 ± 0.0002 Å
• b: 15.0844 ± 0.0002 Å
• c: 19.4406 ± 0.0002 Å
• α: 90°
• β: 94.9262 ± 0.0004°
• γ: 90°
• Cell volume: 2847.81 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0855
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No