Information card for entry 4129380

Structure parameters

• Formula: C32 H40 B Ir N6 O8
• Calculated formula: C32 H40 B Ir N6 O8
• SMILES: [Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C(=C(C(=C3C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)=C1CCC=C1
• Title of publication: A Diels-Alder reaction triggered by a [4 + 3] metallacycloaddition.
• Authors of publication: Vivancos, Ángela; Vattier, Florencia; López-Serrano, Joaquín; Paneque, Margarita; Poveda, Manuel L.; Álvarez, Eleuterio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 12
• Pages of publication: 4074 - 4077
• a: 11.3242 ± 0.0015 Å
• b: 20.201 ± 0.002 Å
• c: 15.107 ± 0.002 Å
• α: 90°
• β: 101.614 ± 0.005°
• γ: 90°
• Cell volume: 3385.1 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1153
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No