Information card for entry 4338478

Structure parameters

• Formula: C28 H31 B N8 Ni O
• Calculated formula: C28 H31 B N8 Ni O
• SMILES: [Ni]123(Oc4c(c5[n]3c3ccccc3[nH]5)cccc4)[n]3n(c(cc3C)C)[BH](n3[n]2c(cc3C)C)n2[n]1c(C)cc2C
• 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: 7.9112 ± 0.0007 Å
• b: 15.7485 ± 0.0015 Å
• c: 11.4334 ± 0.0011 Å
• α: 90°
• β: 107.534 ± 0.001°
• γ: 90°
• Cell volume: 1358.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No