Information card for entry 7020132

Structure parameters

• Formula: C49 H43 Br2 Cu N2 P2
• Calculated formula: C49 H43 Br2 Cu N2 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(c(Br)c(c2=Cc2n1c(c(Br)c2C)C)C)C
• Title of publication: Synthesis and characterisation of neutral mononuclear cuprous complexes based on dipyrrin derivatives and phosphine mixed-ligands.
• Authors of publication: Liu, Xiaohui; Nan, Hongmei; Sun, Wei; Zhang, Qikai; Zhan, Mingjian; Zou, Luyi; Xie, Zhiyuan; Li, Xiao; Lu, Canzhong; Cheng, Yanxiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10199 - 10210
• a: 11.0123 ± 0.0019 Å
• b: 11.935 ± 0.002 Å
• c: 17.701 ± 0.003 Å
• α: 82.839 ± 0.002°
• β: 80.293 ± 0.003°
• γ: 71.108 ± 0.002°
• Cell volume: 2163.5 ± 0.6 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No