Information card for entry 7019780

Structure parameters

• Formula: C63 H55 Cl2 N5 P2 Ru
• Calculated formula: C63 H55 Cl2 N5 P2 Ru
• SMILES: [Ru]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2C(=[NH]1)c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1.c1ncccc1.c1cccnc1.c1ccncc1
• Title of publication: Rearrangements of phosphinoimines to phosphine-imines in ruthenium chelate complexes.
• Authors of publication: Brown, Christopher C.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9431 - 9438
• a: 10.6627 ± 0.0005 Å
• b: 17.9387 ± 0.0008 Å
• c: 28.2348 ± 0.0012 Å
• α: 90°
• β: 92.259 ± 0.002°
• γ: 90°
• Cell volume: 5396.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No