Information card for entry 4065922

Structure parameters

• Formula: C33 H44 B Ir N6 O7
• Calculated formula: C33 H44 B Ir N6 O7
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(c1c(cccc1)C(C(=O)OC(C)(C)C)=[O]3)OC(=O)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: 12.021 ± 0.001 Å
• b: 21.518 ± 0.002 Å
• c: 14.806 ± 0.001 Å
• α: 90°
• β: 104.99 ± 0.02°
• γ: 90°
• Cell volume: 3699.5 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No