Information card for entry 1517441

Structure parameters

• Formula: C23 H29 Ir N2
• Calculated formula: C23 H29 Ir N2
• SMILES: [Ir]1234([n]5c(cc(cc5)C)N3c3c(C)cc(cc3C)C)[CH]3=[CH]4CC[CH]1=[CH]2CC3
• Title of publication: The synthesis of pyrroles via acceptorless dehydrogenative condensation of secondary alcohols and 1,2-amino alcohols mediated by a robust and reusable catalyst based on nanometer-sized iridium particles
• Authors of publication: Forberg, Daniel; Obenauf, Johannes; Friedrich, Martin; Hühne, Sven-Martin; Mader, Werner; Motz, Günter; Kempe, Rhett
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4188
• a: 7.8138 ± 0.0003 Å
• b: 14.5845 ± 0.0005 Å
• c: 19.1054 ± 0.0007 Å
• α: 68.745 ± 0.003°
• β: 87.157 ± 0.003°
• γ: 75.844 ± 0.003°
• Cell volume: 1965.7 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No