Information card for entry 2215564

Structure parameters

• Chemical name: Bromido(3,5-dimethylpyrazole-κN)[hydrotris(3,5-dimethylpyrazolyl)\ borato-κ^3^N,N',N'']copper(II)
• Formula: C20 H30 B Br Cu N8
• Calculated formula: C20 H30 B Br Cu N8
• SMILES: [Cu]12(Br)([n]3c(cc(C)[n]3[BH]([n]3c(cc(C)[n]13)C)[n]1c(cc(C)[n]21)C)C)[n]1c(cc(C)[nH]1)C
• Title of publication: Bromido(3,5-dimethylpyrazole-κ<i>N</i>)[hydrotris(3,5-dimethylpyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
• Authors of publication: Zhang, Xing-Jing; Han, Jing; Wang, Chun-Guang; Xing, Yong-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2620 - m2621
• a: 17.223 ± 0.004 Å
• b: 7.9231 ± 0.0018 Å
• c: 19.236 ± 0.004 Å
• α: 90°
• β: 107.618 ± 0.003°
• γ: 90°
• Cell volume: 2501.8 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes