Information card for entry 4319039

Structure parameters

• Common name: [CuBr(pymtH)(dppp)]
• Formula: C31 H30 Br Cu N2 P2 S
• Calculated formula: C31 H30 Br Cu N2 P2 S
• SMILES: [Cu]1(Br)([S]=c2nccc[nH]2)[P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Copper(I) Halide Complexes with 1,3-Propanebis(diphenylphosphine) and Heterocyclic Thione Ligands: Crystal and Electronic Structures (DFT) of [CuCl(pymtH)(dppp)], [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2
• Authors of publication: Paraskevas Aslanidis; Philip J. Cox; Savvas Divanidis; Athanassios C. Tsipis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6875 - 6886
• a: 9.9021 ± 0.0002 Å
• b: 10.0952 ± 0.0002 Å
• c: 16.221 ± 0.0004 Å
• α: 76.8225 ± 0.0007°
• β: 85.0994 ± 0.0007°
• γ: 67.3809 ± 0.0008°
• Cell volume: 1457.37 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No