Information card for entry 7055542

Structure parameters

• Formula: C34 H27 Br Cu N2 P
• Calculated formula: C34 H27 Br Cu N2 P
• SMILES: [Cu]1(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1cc(cc2)c1ccccc1
• Title of publication: Mononuclear heteroleptic complexes of copper(i) with 5-phenyl-2,2′-bipyridine and triphenylphosphine: crystal structures, Hirshfeld surface analysis and luminescence properties
• Authors of publication: Safin, Damir A.; Vande Velde, Christophe M. L.; Babashkina, Maria G.; Robeyns, Koen; Filinchuk, Yaroslav
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6156
• a: 9.5272 ± 0.0003 Å
• b: 18.5794 ± 0.0006 Å
• c: 32.0159 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5667.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No