Information card for entry 4078158

Structure parameters

• Common name: 6satMe2MesIrCODCl
• Formula: C32 H44 Cl Ir N2
• Calculated formula: C32 H44 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(CC(CN4c4c(cc(cc4C)C)C)(C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Tuning the Electronic Properties of Carbenes: A Systematic Comparison of Neighboring Amino versus Amido Groups
• Authors of publication: Blake, Garrett A.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3373
• a: 22.584 ± 0.002 Å
• b: 22.584 ± 0.002 Å
• c: 10.3184 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4557.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No