Information card for entry 4113455

Structure parameters

• Formula: C33 H38 B Ir N6 O9
• Calculated formula: C33 H38 B Ir N6 O9
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)c1c(cccc1)C(C(=[O]3)C(=O)OC)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Coupling of Internal Alkynes in TpMe2Ir Derivatives: Selective Oxidation of a Noncoordinated Double Bond of the Resulting Iridacycloheptatrienes
• Authors of publication: Eleuterio Álvarez; Margarita Gómez; Margarita Paneque; Cristina M. Posadas; Manuel L. Poveda; Nuria Rendón; Laura L. Santos; Susana Rojas-Lima; Verónica Salazar; Kurt Mereiter; Caridad Ruiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1478 - 1479
• a: 11.6037 ± 0.0009 Å
• b: 12.1858 ± 0.0009 Å
• c: 12.959 ± 0.001 Å
• α: 74.638 ± 0.002°
• β: 86.425 ± 0.002°
• γ: 81.588 ± 0.002°
• Cell volume: 1747.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No