Information card for entry 4129379

Structure parameters

• Formula: C31 H38 B Ir N6 O4
• Calculated formula: C31 H38 B Ir N6 O4
• SMILES: [Ir]12345([n]6n(c(cc6C)C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)[C@@]1(C(=O)OC)[C@](C(=O)OC)(C[CH]3=[CH]4C1)c1c5cccc1.[Ir]12345([n]6n(c(cc6C)C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)[C@]1(C(=O)OC)[C@@](C(=O)OC)(C[CH]3=[CH]4C1)c1c5cccc1
• 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: 34.237 ± 0.01 Å
• b: 10.824 ± 0.002 Å
• c: 16.931 ± 0.005 Å
• α: 90°
• β: 111.218 ± 0.008°
• γ: 90°
• Cell volume: 5849 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No