Information card for entry 4078045

Structure parameters

• Formula: C33 H39 B Ir N7 O9
• Calculated formula: C33 H39 B Ir N7 O9
• SMILES: [Ir]123([n]4c(C=O)cccc4)([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)C(=C(C(=O)OC)C(=C3C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Coupling of Aromatic Aldehydes with CO2Me-Substituted TpMe2Ir(III) Metallacyclopentadienes
• Authors of publication: Roa, Arián E.; Salazar, Verónica; López-Serrano, Joaqu\?ín; Oñate, Enrique; Alvarado-Rodr\?íguez, José G.; Paneque, Margarita; Poveda, Manuel L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3185
• a: 10.4342 ± 0.0007 Å
• b: 18.6223 ± 0.0012 Å
• c: 18.3236 ± 0.0012 Å
• α: 90°
• β: 105.63 ± 0.0008°
• γ: 90°
• Cell volume: 3428.8 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No