Information card for entry 7021720

Structure parameters

• Formula: C53 H54 Cl6 O2 P2 Ru2
• Calculated formula: C53 H54 Cl6 O2 P2 Ru2
• 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: 11.277 ± 0.004 Å
• b: 12.28 ± 0.004 Å
• c: 21.27 ± 0.007 Å
• α: 95.437 ± 0.004°
• β: 91.368 ± 0.004°
• γ: 92.086 ± 0.004°
• Cell volume: 2929.2 ± 1.7 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: 0.0743
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No