Information card for entry 4084766

Structure parameters

• Formula: C31 H40 B Ir N6 O6
• Calculated formula: C31 H40 B Ir N6 O6
• SMILES: [Ir]1234([O]=C([C@](CC3)([C@H]4C(=O)OC)C(=O)OC)c3ccc(OC)cc3)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C.[Ir]1234([O]=C([C@@](CC3)([C@@H]4C(=O)OC)C(=O)OC)c3ccc(OC)cc3)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(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: 8.2638 ± 0.0004 Å
• b: 12.0184 ± 0.0005 Å
• c: 18.0299 ± 0.0008 Å
• α: 98.159 ± 0.002°
• β: 90.25 ± 0.002°
• γ: 105.906 ± 0.002°
• Cell volume: 1702.93 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0184
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No