Information card for entry 4342368

Structure parameters

• Formula: C50 H72 Br2 Cu2 N4 O2 P4
• Calculated formula: C50 H72 Br2 Cu2 N4 O2 P4
• SMILES: Br[Cu]12([P]3(=CN(CC(C)(C)C)c4c3cccc4)[Cu]1(Br)([P]12=CN(CC(C)(C)C)c2ccccc12)[P]1=CN(CC(C)(C)C)c2ccccc12)[P]1=CN(c2c1cccc2)CC(C)(C)C.CO.CO
• Title of publication: π-Rich σ(2)P-Heterocycles: Bent η(1)-P- and μ(2)-P-Coordinated 1,3-Benzazaphosphole Copper(I) Halide Complexes.
• Authors of publication: Ghalib, Mohammed; Jones, Peter G.; Schulzke, Carola; Sziebert, Dénes; Nyulászi, László; Heinicke, Joachim W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2117
• a: 12.4268 ± 0.0003 Å
• b: 10.0538 ± 0.0002 Å
• c: 23.3797 ± 0.0004 Å
• α: 90°
• β: 103.166 ± 0.003°
• γ: 90°
• Cell volume: 2844.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No