Information card for entry 4078044

Structure parameters

• Formula: C35 H42 B Ir N6 O10
• Calculated formula: C35 H42 B Ir N6 O10
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)([O]=Cc1ccc(OC)cc1)C(=C(C(=C3C(=O)OC)C(=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: 10.0506 ± 0.0012 Å
• b: 18.31 ± 0.002 Å
• c: 22.032 ± 0.003 Å
• α: 90°
• β: 100.479 ± 0.003°
• γ: 90°
• Cell volume: 3986.8 ± 0.8 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: 0.0975
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No