Information card for entry 7020130

Structure parameters

• Formula: C52 H43 Br2 Cu N2 O P2
• Calculated formula: C51 H39 Br2 Cu N2 P2
• SMILES: [Cu]1([n]2c(Br)ccc2=C(c2n1c(Br)cc2)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.374 ± 0.003 Å
• b: 11.686 ± 0.003 Å
• c: 18.175 ± 0.004 Å
• α: 80.042 ± 0.003°
• β: 85.355 ± 0.004°
• γ: 75.425 ± 0.004°
• Cell volume: 2301 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No