Information card for entry 2210452

Structure parameters

• Chemical name: Benzoato[hydridotris(3,5-methylphenylpyrazolyl)borato-κ^3^N,N',N'']zinc(II)
• Formula: C37 H33 B N6 O2 Zn
• Calculated formula: C37 H33 B N6 O2 Zn
• SMILES: [Zn]12([n]3[n](c(C)cc3c3ccccc3)[BH]([n]3[n]1c(cc3C)c1ccccc1)[n]1[n]2c(cc1C)c1ccccc1)OC(=O)c1ccccc1
• Title of publication: Benzoato[hydridotris(3,5-methylphenylpyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']zinc(II)
• Authors of publication: He, Hong-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2047 - m2049
• a: 10.147 ± 0.002 Å
• b: 23.561 ± 0.005 Å
• c: 13.776 ± 0.003 Å
• α: 90°
• β: 100.09 ± 0.03°
• γ: 90°
• Cell volume: 3242.5 ± 1.2 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes