Information card for entry 4066368

Structure parameters

• Formula: C29 H40 Cl Ir N2
• Calculated formula: C29 H40 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C(N(C)c4c(cc(cc4C)C)C)N(C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Differentially Substituted Acyclic Diaminocarbene Ligands Display Conformation-Dependent Donicities
• Authors of publication: Collins, Mary S.; Rosen, Evelyn L.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 3047
• a: 9.7109 ± 0.0004 Å
• b: 11.0074 ± 0.0006 Å
• c: 24.4849 ± 0.0015 Å
• α: 90°
• β: 101.983 ± 0.002°
• γ: 90°
• Cell volume: 2560.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No