Information card for entry 4087985

Structure parameters

• Formula: C22 H25 B Ir N7 O4
• Calculated formula: C22 H25 B Ir N7 O4
• SMILES: [Ir]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1ccccc1)C(=C(CC3)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: 8.8679 ± 0.0004 Å
• b: 16.305 ± 0.0008 Å
• c: 16.9152 ± 0.0007 Å
• α: 90°
• β: 90.893 ± 0.001°
• γ: 90°
• Cell volume: 2445.49 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No