Information card for entry 4084768

Structure parameters

• Formula: C34 H40 B Ir N6 O10
• Calculated formula: C34 H40 B Ir N6 O10
• SMILES: [Ir]1234([O]=C(c5ccc(OC)cc5)[C@](C(=C\C(=O)OC)\C(=O)O1)([C@H]4C(=O)OC)C(=O)OC)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.[Ir]1234([O]=C(c5ccc(OC)cc5)[C@@](C(=C\C(=O)OC)\C(=O)O1)([C@@H]4C(=O)OC)C(=O)OC)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C
• Title of publication: Reactivity of TpMe2-Containing Hydride‒Iridafurans with Alkenes, Alkynes, and H2
• Authors of publication: Vivancos, Ángela; Posadas, Cristina M.; Hernández, Yohar A.; Rendón, Nuria; Garc\?ía-Rub\?ín, Silvia; Álvarez, Eleuterio; Paneque, Margarita; Poveda, Manuel L.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6431
• a: 17.2496 ± 0.0013 Å
• b: 17.2877 ± 0.0014 Å
• c: 25.6049 ± 0.0017 Å
• α: 90°
• β: 98.64 ± 0.003°
• γ: 90°
• Cell volume: 7548.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No