Information card for entry 2212466

Structure parameters

• Chemical name: (Barbiturato-κO)[hydridotris(5-methyl-3-phenyl-1-pyrazolyl)borato- κ^3^N^2^,N^2'^,N^2''^]zinc(II) methanol solvate
• Formula: C35 H35 B N8 O4 Zn
• Calculated formula: C35 H35 B N8 O4 Zn
• SMILES: [Zn]12([n]3[n](c(C)cc3c3ccccc3)[BH]([n]3[n]1c(cc3C)c1ccccc1)[n]1[n]2c(cc1C)c1ccccc1)OC1NC(=O)NC(=O)C=1.OC
• Title of publication: (Barbiturato-κ<i>O</i>)[hydridotris(5-methyl-3-phenyl-1-pyrazolyl)borato-κ^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^]zinc(II) methanol solvate
• Authors of publication: He, Hongshan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m850 - m852
• a: 10.255 ± 0.002 Å
• b: 12.165 ± 0.002 Å
• c: 14.856 ± 0.003 Å
• α: 72.58 ± 0.03°
• β: 87.01 ± 0.03°
• γ: 73.8 ± 0.03°
• Cell volume: 1697.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2087
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes