Information card for entry 2200927

Structure parameters

• Common name: Carbonyl(hydrotris(3,5-dimethylpyrazol-1-yl)borato)copper(I) acetonitrile solvate
• Chemical name: Carbonyl(hydrotris(3,5-dimethylpyrazol-1-yl)borato)copper(I) acetonitrile solvate (1/1)
• Formula: C18 H25 B Cu N7 O
• Calculated formula: C18 H25 B Cu N7 O
• SMILES: [Cu]1(C#[O])([n]2[n]3c(cc2C)C)[n]2[n]([BH]3[n]3[n]1c(C)cc3C)c(cc2C)C.N#CC
• Title of publication: Carbonyl[hydrotris(3,5-dimethylpyrazol-1-yl)borato]copper(I) acetonitrile solvate
• Authors of publication: Blake, Alexander J.; Carling, David A.; George, Michael W.; Hubberstey, Peter; Lopez Garcia, Roberto; Wilson, Claire
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: m41 - m42
• a: 14.915 ± 0.002 Å
• b: 7.6811 ± 0.001 Å
• c: 18.688 ± 0.002 Å
• α: 90°
• β: 97.36 ± 0.002°
• γ: 90°
• Cell volume: 2123.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes