Information card for entry 4084040

Structure parameters

• Formula: C64 H66 Cl5 N3 O2 P2 Ru
• Calculated formula: C64 H66 Cl5 N3 O2 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2c(C1=O)cc(cc2/C=[NH+]/c1ccc(cc1)C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[Cl-].C(Cl)Cl.ClCCl
• 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: 14.902 ± 0.005 Å
• b: 20.57 ± 0.007 Å
• c: 21.407 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6562 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections: 0.2597
• Weighted residual factors for significantly intense reflections: 0.1639
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No