Information card for entry 4342369

Structure parameters

• Formula: C48 H64 Br2 Cu2 N4 P4
• Calculated formula: C48 H64 Br2 Cu2 N4 P4
• SMILES: C1N(c2c(cccc2)[P]=1[Cu]12([P]3(=CN(c4c3cccc4)CC(C)(C)C)[Cu]2([P]2=CN(c3c2cccc3)CC(C)(C)C)([P]21=CN(c1c2cccc1)CC(C)(C)C)Br)Br)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: 11.99 ± 0.002 Å
• b: 10.349 ± 0.002 Å
• c: 20.839 ± 0.004 Å
• α: 90°
• β: 101.49 ± 0.03°
• γ: 90°
• Cell volume: 2534 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.131
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No