Information card for entry 4317706

Structure parameters

• Formula: C64 H112 B2 Br2 N2 Ni S4
• Calculated formula: C64 H112 B2 Br2 N2 Ni S4
• SMILES: [Ni]12(Br)(Br)([S](C)C[B](C[S]1C)(c1ccccc1)c1ccccc1)[S](C)C[B](C[S]2C)(c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 22.233 ± 0.0004 Å
• b: 10.3879 ± 0.0004 Å
• c: 29.6866 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6856.2 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.1893
• Weighted residual factors for significantly intense reflections: 0.1538
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No