Information card for entry 2211550

Structure parameters

• Chemical name: [Hydridotris(5-methyl-3-phenylpyrazol-1-yl)borato- κ^3^N^2^,N^2'^,N^2''^](1H-imidazole-4-carboxylato-κ^2^N,O)zinc(II)
• Formula: C35 H35 B N8 O3 Zn
• Calculated formula: C35 H35 B N8 O3 Zn
• SMILES: [Zn]123(OC(=O)c4[n]3c[nH]c4)[n]3[n]([BH]([n]4[n]1c(cc4C)c1ccccc1)[n]1[n]2c(cc1C)c1ccccc1)c(C)cc3c1ccccc1.CO
• Title of publication: [Hydridotris(5-methyl-3-phenylpyrazol-1-yl)borato-κ^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^](1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>,<i>O</i>)zinc(II) methanol solvate
• Authors of publication: He, Hong-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3535 - m3536
• a: 15.371 ± 0.003 Å
• b: 13.829 ± 0.003 Å
• c: 16.357 ± 0.003 Å
• α: 90°
• β: 99.46 ± 0.03°
• γ: 90°
• Cell volume: 3429.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1093
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes