Information card for entry 7116150

Structure parameters

• Common name: [IrCl(COD)(IPrBr)].2C7H8
• Formula: C49 H62 Br2 Cl Ir N2
• Calculated formula: C49 H62 Br2 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(C(Br)=C(Br)N4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Air stable NHCs: a study of stereoelectronics and metallorganic catalytic activity
• Authors of publication: Samantha K. Furfari; Matthew R. Gyton; Daniel Twycross; Marcus L. Cole
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 74
• a: 10.6872 ± 0.0013 Å
• b: 21.9371 ± 0.0016 Å
• c: 19.3647 ± 0.0014 Å
• α: 90°
• β: 99.668 ± 0.003°
• γ: 90°
• Cell volume: 4475.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No