Information card for entry 7021721

Structure parameters

• Formula: C33 H25 Cl3 O2 P2 Pd
• Calculated formula: C33 H25 Cl3 O2 P2 Pd
• SMILES: [Pd]12(Cl)[P](c3ccccc3)(c3ccccc3)C(=O)c3cccc(c23)C(=O)[P]1(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 11.789 ± 0.003 Å
• b: 12.147 ± 0.002 Å
• c: 12.8117 ± 0.0019 Å
• α: 62.959 ± 0.014°
• β: 68.313 ± 0.017°
• γ: 76.844 ± 0.018°
• Cell volume: 1514.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No