Information card for entry 4087987

Structure parameters

• Formula: C34 H40 B2 Ir2 N12 O8
• Calculated formula: C34 H40 B2 Ir2 N12 O8
• SMILES: [Ir]1234([O]=C(OC)[C@]56[Ir]789([O]=C(OC)[C@]35[C@@](CC4)(C(=O)OC)[C@]6(CC9)C(=O)OC)[n]3n(ccc3)[BH](n3[n]7ccc3)n3[n]8ccc3)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1.[Ir]1234([O]=C(OC)[C@@]56[Ir]789([O]=C(OC)[C@@]35[C@](CC4)(C(=O)OC)[C@@]6(CC9)C(=O)OC)[n]3n(ccc3)[BH](n3[n]7ccc3)n3[n]8ccc3)[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: 11.9938 ± 0.0003 Å
• b: 19.0691 ± 0.0005 Å
• c: 17.0816 ± 0.0005 Å
• α: 90°
• β: 96.273 ± 0.001°
• γ: 90°
• Cell volume: 3883.36 ± 0.18 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: 0.0218
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No