Information card for entry 4113451

Structure parameters

• Formula: C33 H38 B Ir N6 O9
• Calculated formula: C33 H38 B Ir N6 O9
• SMILES: [Ir]1234([O]=C5C=CC=CC5(C(=C3C(=O)OC)C(=O)OC)C(=C4C(=O)OC)C(=O)OC)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C
• 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: 7.9871 ± 0.0005 Å
• b: 21.0604 ± 0.0014 Å
• c: 21.0566 ± 0.0014 Å
• α: 90°
• β: 95.072 ± 0.001°
• γ: 90°
• Cell volume: 3528.1 ± 0.4 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: 0.0523
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No