Information card for entry 4087992

Structure parameters

• Formula: C21 H24 B Ir N6 O6
• Calculated formula: C21 H24 B Ir N6 O6
• SMILES: [Ir]12345([n]6n(ccc6)[BH](n6[n]1ccc6)n1[n]2ccc1)CC=C(C3([CH]4=[CH]5C(=O)OC)C(=O)OC)C(=O)OC
• 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: 9.6112 ± 0.0007 Å
• b: 18.3457 ± 0.0014 Å
• c: 13.7097 ± 0.001 Å
• α: 90°
• β: 98.474 ± 0.002°
• γ: 90°
• Cell volume: 2391 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No