Information card for entry 4082831

Structure parameters

• Formula: C33 H54 N2 O3 P2 Ru
• Calculated formula: C33 H54 N2 O3 P2 Ru
• SMILES: [RuH]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2[n]1cccc2)C#[O].[RuH]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2c2[n]1cccc2)C#[O]
• Title of publication: Chelated Assisted Metal-Mediated N‒H Bond Activation of β-Lactams: Preparation of Irida-, Rhoda-, Osma-, and Ruthenatrinems
• Authors of publication: Casarrubios, Luis; Esteruelas, Miguel A.; Larramona, Carmen; Muntaner, Jaime G.; Oliván, Montserrat; Oñate, Enrique; Sierra, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1820
• a: 14.4769 ± 0.0007 Å
• b: 10.6595 ± 0.0005 Å
• c: 23.1385 ± 0.0012 Å
• α: 90°
• β: 101.201 ± 0.001°
• γ: 90°
• Cell volume: 3502.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No