Information card for entry 4312848

Structure parameters

• Formula: C54 H55 B Cl2 F4 O3 P5 Ru
• Calculated formula: C54 H55 B Cl2 F4 O3 P5 Ru
• SMILES: [Ru]12([P](c3ccccc3)(C[P]2(c2ccccc2)c2ccccc2)c2ccccc2)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](OC)(OC)OC.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Trans →Cis Isomerization of trans-[(dppm)2Ru(H)(L)][BF4] (L = P(OR)3) Complexes: Preparation of cis-[(dppm)2Ru(η2-H2)(L)][BF4]2
• Authors of publication: Nisha Mathew; Balaji R. Jagirdar; Anupama Ranganathan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 187 - 197
• a: 10.2161 ± 0.0001 Å
• b: 24.6584 ± 0.0003 Å
• c: 22.0474 ± 0.0002 Å
• α: 90°
• β: 91.358 ± 0.001°
• γ: 90°
• Cell volume: 5552.46 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No