Information card for entry 4087989

Structure parameters

• Formula: C23 H22 B Ir N6 O5
• Calculated formula: C23 H22 B Ir N6 O5
• SMILES: [Ir]12(OC(=O)c3ccccc3)(OC(=O)c3ccccc3)([OH2])[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: 10.0682 ± 0.0006 Å
• b: 12.0108 ± 0.0007 Å
• c: 21.2287 ± 0.0012 Å
• α: 90°
• β: 101.756 ± 0.002°
• γ: 90°
• Cell volume: 2513.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No