Information card for entry 4087991

Structure parameters

• Formula: C31 H30 B Ir N6 O4
• Calculated formula: C31 H30 B Ir N6 O4
• SMILES: [Ir]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)(C(=C(C(=C3c1ccccc1)c1ccccc1)C(=O)OC)C(=O)OC)[CH2]=[CH2]4
• 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: 9.888 ± 0.001 Å
• b: 11.8622 ± 0.0013 Å
• c: 12.5103 ± 0.0013 Å
• α: 92.425 ± 0.004°
• β: 91.055 ± 0.004°
• γ: 98.022 ± 0.003°
• Cell volume: 1451.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.3122
• Weighted residual factors for all reflections included in the refinement: 0.3127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No