Information card for entry 7020133

Structure parameters

• Formula: C49 H43 Cu N2 O P2
• Calculated formula: C49 H43 Cu N2 O P2
• SMILES: [Cu]12([n]3c(cc(c3=Cc3n1c(cc3C)C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1[P]2(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: 11.0197 ± 0.0015 Å
• b: 23.423 ± 0.003 Å
• c: 15.859 ± 0.002 Å
• α: 90°
• β: 95.414 ± 0.002°
• γ: 90°
• Cell volume: 4075.2 ± 0.9 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 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: 0.1165
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No