Information card for entry 4077181

Structure parameters

• Formula: C55 H48 Cl N O3 P2 Ru
• Calculated formula: C55 H48 Cl N O3 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2c(cc(cc2/C=[NH+]/c2ccc(cc2)C)C)C(=C1)CO)(Cl)C#[O]
• Title of publication: Alkyne Insertion into the Ru−C Bond of a Four-Membered Metallacycle. Insertion Rate and Reaction Pathway
• Authors of publication: Ghosh, Kaushik; Chattopadhyay, Swarup; Pattanayak, Sujay; Chakravorty, Animesh
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 1419
• a: 14.655 ± 0.008 Å
• b: 15.091 ± 0.006 Å
• c: 21.949 ± 0.014 Å
• α: 90°
• β: 92.93 ± 0.05°
• γ: 90°
• Cell volume: 4848 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1575
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections: 0.2407
• Weighted residual factors for significantly intense reflections: 0.1819
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No