Information card for entry 4066877

Structure parameters

• Formula: C29 H36 B Ir N6 O6
• Calculated formula: C29 H36 B Ir N6 O6
• SMILES: [IrH]123([O]=C(C(=C3C(=O)OC)C(=O)OC)c3ccc(OC)cc3)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C
• Title of publication: Iridafurans by Coupling of Alkynes and Aldehydes on a TpMe2Ir System. Facile Demethoxycarbonylation of a β-CO2Me Substituent
• Authors of publication: Cristóbal, Crispín; García-Rubín, Silvia; Hernández, Yohar A.; López-Serrano, Joaquín; Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Álvarez, Eleuterio
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5744
• a: 15.025 ± 0.0003 Å
• b: 8.2245 ± 0.0002 Å
• c: 25.8801 ± 0.0005 Å
• α: 90°
• β: 104.348 ± 0.001°
• γ: 90°
• Cell volume: 3098.33 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No