Information card for entry 8103124

Structure parameters

• Chemical name: bis(triphenylphospine-κP)(bromo-κBr)(isoquinoline-κN)copper(I), [CuBr(PC18H15))~2~(i-C~9~H~7~N)]
• Formula: C45 H37 Br Cu N P2
• Calculated formula: C45 H37 Br Cu N P2
• SMILES: [Cu](Br)([n]1cc2c(cc1)cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of bis(triphenylphospine-kP)-(bromo-kBr)-(isoquinoline-kN)copper(I), CuBr(PC18H15)2(i-C9H7N)
• Authors of publication: Jian-Bao Li; Man-Hua Wu; Jin Wen; Yu-Han Jiang; Qiong-Hua Jin; Hui-Li Gong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 109
• a: 10.0193 ± 0.0014 Å
• b: 36.487 ± 0.003 Å
• c: 11.2935 ± 0.0018 Å
• α: 90°
• β: 114.653 ± 0.001°
• γ: 90°
• Cell volume: 3752.3 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No