Information card for entry 4129378

Structure parameters

• Formula: C32 H40 B Cl2 Ir N6 O4
• Calculated formula: C32 H40 B Cl2 Ir N6 O4
• SMILES: [IrH]1234([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)[C]1(=[CH]3C=CCC1(C(=O)OC)c1ccccc41)C(=O)OC.ClCCl
• 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: 12.0635 ± 0.0006 Å
• b: 12.9418 ± 0.0006 Å
• c: 13.4585 ± 0.0007 Å
• α: 64.285 ± 0.002°
• β: 74.864 ± 0.002°
• γ: 76.873 ± 0.002°
• Cell volume: 1811.7 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No