Information card for entry 7021723

Structure parameters

• Formula: C32 H23 Br O2 P2 Pd
• Calculated formula: C32 H23 Br O2 P2 Pd
• SMILES: [Pd]12(Br)[P](c3ccccc3)(c3ccccc3)C(=O)c3cccc(c23)C(=O)[P]1(c1ccccc1)c1ccccc1
• 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: 9.112 ± 0.004 Å
• b: 24.206 ± 0.011 Å
• c: 12.977 ± 0.006 Å
• α: 90°
• β: 102.137 ± 0.006°
• γ: 90°
• Cell volume: 2798 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No