Information card for entry 4065923

Structure parameters

• Formula: C45 H62 B Ir N6 O9
• Calculated formula: C45 H62 B Ir N6 O9
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)[O]=C(C(c1c3cccc1)(C(=O)OC(C)(C)C)C(=C4C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Mild Oxidation of C−C Bonds of Benzoiridacycles
• Authors of publication: Padilla, Rosa; Salazar, Verónica; Paneque, Margarita; Alvarado-Rodríguez, José G.; Tamariz, Joaquín; Pacheco-Cuvas, Héctor; Vattier, Florencia
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2835
• a: 19.7327 ± 0.0012 Å
• b: 11.3114 ± 0.0007 Å
• c: 22.4636 ± 0.0014 Å
• α: 90°
• β: 103.757 ± 0.002°
• γ: 90°
• Cell volume: 4870.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No