Information card for entry 4084039

Structure parameters

• Formula: C56 H51 Cl N2 O2 P2 Ru
• Calculated formula: C56 H51 Cl N2 O2 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2c(C1=O)cc(cc2/C=[NH+]/c1ccccc1)C)(Cl)C#[N]C(C)(C)C
• Title of publication: Isonitrile Insertion into the Ru−O Bond and Migratory C−C Bond Formation. Novel Organoruthenium Imidic Ester and Acyl Species
• Authors of publication: Panda, Bikash Kumar; Chattopadhyay, Swarup; Ghosh, Kaushik; Chakravorty, Animesh
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2773
• a: 16.028 ± 0.005 Å
• b: 14.445 ± 0.003 Å
• c: 21.263 ± 0.007 Å
• α: 90°
• β: 92.18 ± 0.03°
• γ: 90°
• Cell volume: 4919 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1997
• Weighted residual factors for significantly intense reflections: 0.1466
• Goodness-of-fit parameter for all reflections: 1.269
• Goodness-of-fit parameter for significantly intense reflections: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No