Information card for entry 4068108

Structure parameters

• Formula: C30.4 H41.8 B Cl0.8 Ir N6 O9.5
• Calculated formula: C30.4 H41.8 B Cl0.8 Ir N6 O9.5
• Title of publication: Decarbonylation of Aliphatic Aldehydes by a TpMe2Ir(III) Metallacyclopentadiene
• Authors of publication: Roa, Arián E.; Salazar, Verónica; López-Serrano, Joaquín; Oñate, Enrique; Paneque, Margarita; Poveda, Manuel L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 716
• a: 10.9591 ± 0.0005 Å
• b: 15.4387 ± 0.0007 Å
• c: 23.2626 ± 0.0011 Å
• α: 78.053 ± 0.001°
• β: 84.774 ± 0.001°
• γ: 69.855 ± 0.001°
• Cell volume: 3614.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No