Information card for entry 4342366

Structure parameters

• Formula: C48 H64 Br2 Cu2 N4 P4
• Calculated formula: C48 H64 Br2 Cu2 N4 P4
• SMILES: [Cu]12([Cu](Br)(P31=CN(c1c3cccc1)CC(C)(C)C)(P12=CN(c2c1cccc2)CC(C)(C)C)[P]1=CN(c2c1cccc2)CC(C)(C)C)(Br)[P]1=CN(c2c1cccc2)CC(C)(C)C
• 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: 23.865 ± 0.002 Å
• b: 10.2691 ± 0.0005 Å
• c: 20.6952 ± 0.0015 Å
• α: 90°
• β: 101.576 ± 0.007°
• γ: 90°
• Cell volume: 4968.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No