Information card for entry 4338477

Structure parameters

• Formula: C28 H30 B N7 Ni O S
• Calculated formula: C28 H30 B N7 Ni O S
• SMILES: c1c2O[Ni]34([n]5c(sc6c5cccc6)c2ccc1)[n]1n(c(cc1C)C)[BH](n1[n]4c(C)cc1C)n1[n]3c(C)cc1C
• Title of publication: Structure and Spectroscopic Properties of Nickel Benzazolate Complexes with Hydrotris(pyrazolyl)borate Ligand.
• Authors of publication: López-Banet, Luisa; Santana, M. Dolores; Piernas, María José; García, Gabriel; Cerezo, Javier; Requena, Alberto; Zúñiga, José; Pérez, José; García, Luís
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5502 - 5514
• a: 7.9381 ± 0.0008 Å
• b: 15.9889 ± 0.0016 Å
• c: 11.4582 ± 0.0011 Å
• α: 90°
• β: 105.859 ± 0.002°
• γ: 90°
• Cell volume: 1398.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No