Information card for entry 4087988

Structure parameters

• Formula: C21 H26 B Ir N6 O6
• Calculated formula: C21 H26 B Ir N6 O6
• SMILES: [Ir]1234([O]=C(OC)CC3(C(=O)OC)CC/C4=C\C(=O)OC)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1
• Title of publication: Reactivity of a Tp‒Iridacyclopentene Complex
• Authors of publication: Vivancos, Ángela; Rendón, Nuria; Paneque, Margarita; Poveda, Manuel L.; Álvarez, Eleuterio
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5438
• a: 9.7033 ± 0.0002 Å
• b: 15.36 ± 0.0004 Å
• c: 32.1835 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4796.72 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No