Information card for entry 4337175

Structure parameters

• Formula: C47 H40 Br Cu N2 P2
• Calculated formula: C47 H40 Br Cu N2 P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)Cc2ccc(C(c3ccccc3)(c3ccccc3)c3ccc(C[P](c4ccccc4)(c4ccccc4)[Cu]1Br)[nH]3)[nH]2
• Title of publication: Structural Diversity of Copper(I) Complexes Formed by Pyrrole- and Dipyrrolylmethane-Based Diphosphine Ligands with Cu-X···HN Hydrogen Bonds.
• Authors of publication: Kumar, Shanish; Mani, Ganesan; Dutta, Debodyuti; Mishra, Sabyashachi
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 700 - 709
• a: 11.122 ± 0.006 Å
• b: 13.824 ± 0.008 Å
• c: 14.055 ± 0.008 Å
• α: 112.608 ± 0.018°
• β: 94.64 ± 0.02°
• γ: 94.06 ± 0.02°
• Cell volume: 1976.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1728
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No