Information card for entry 7021724

Structure parameters

• Chemical name: Di-μ-chlorobis(μ-(3-diphenylphosphanecarbonylphenyl) diphenylphosphanylmethanone)dicopper(I)
• Formula: C72 H60 Cl2 Cu2 N4 O4 P4
• Calculated formula: C72 H60 Cl2 Cu2 N4 O4 P4
• SMILES: [Cu]123[Cl][Cu]([Cl]1)([P](C(=O)c1cccc(C(=O)[P]2(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C(=O)c1cccc(c1)C(=O)[P]3(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
• Title of publication: New bisphosphomide ligands, 1,3-phenylenebis((diphenylphosphino)methanone) and (2-bromo-1,3-phenylene)bis((diphenylphosphino)methanone): synthesis, coordination behavior, DFT calculations and catalytic studies.
• Authors of publication: Kumar, Pawan; Siddiqui, Mujahuddin M.; Reddi, Yerrnaidu; Mague, Joel T.; Sunoj, Raghavan B.; Balakrishna, Maravanji S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11385 - 11399
• a: 14.1567 ± 0.0018 Å
• b: 14.4395 ± 0.0018 Å
• c: 17.487 ± 0.002 Å
• α: 91.137 ± 0.002°
• β: 91.028 ± 0.002°
• γ: 112.604 ± 0.002°
• Cell volume: 3298.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No