Information card for entry 4078239

Structure parameters

• Formula: C31 H40 Cl Ir N2 O6
• Calculated formula: C31 H40 Cl Ir N2 O6
• SMILES: [Ir]123(Cl)(=C4N(C=CN4Cc4cc(OC)c(OC)c(OC)c4)Cc4cc(OC)c(OC)c(OC)c4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Alternative Energy Input for Transfer Hydrogenation using Iridium NHC Based Catalysts in Glycerol as Hydrogen Donor and Solvent
• Authors of publication: Azua, Arturo; Mata, Jose A.; Peris, Eduardo; Lamaty, Frederic; Martinez, Jean; Colacino, Evelina
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 10
• Pages of publication: 3911
• a: 9.9905 ± 0.001 Å
• b: 22.494 ± 0.003 Å
• c: 13.6491 ± 0.0015 Å
• α: 90°
• β: 97.129 ± 0.003°
• γ: 90°
• Cell volume: 3043.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No