Information card for entry 4078042

Structure parameters

• Formula: C34 H40 B Ir N6 O9
• Calculated formula: C34 H40 B Ir N6 O9
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)=C(O[C@@]([C@H]3C(=O)OC)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC)c1ccccc1.[Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)=C(O[C@]([C@@H]3C(=O)OC)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC)c1ccccc1
• 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: 10.2762 ± 0.0008 Å
• b: 11.2916 ± 0.0009 Å
• c: 16.744 ± 0.0013 Å
• α: 83.727 ± 0.002°
• β: 72.795 ± 0.002°
• γ: 80.446 ± 0.002°
• Cell volume: 1826.5 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No