Information card for entry 4342367

Structure parameters

• Formula: C50 H72 Cl2 Cu2 N4 O2 P4
• Calculated formula: C50 H72 Cl2 Cu2 N4 O2 P4
• SMILES: C1N(CC(C)(C)C)c2c(cccc2)[P]2=1[Cu]1(Cl)([P]3=CN(c4c3cccc4)CC(C)(C)C)[Cu]2(Cl)([P]21=CN(CC(C)(C)C)c1ccccc21)[P]1=CN(CC(C)(C)C)c2ccccc12.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: 12.4305 ± 0.0004 Å
• b: 9.9886 ± 0.0003 Å
• c: 22.95 ± 0.0007 Å
• α: 90°
• β: 101.264 ± 0.004°
• γ: 90°
• Cell volume: 2794.66 ± 0.15 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: 0.0494
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No