Information card for entry 4066369

Structure parameters

• Formula: C35 H52 Cl Ir N2
• Calculated formula: C35 H52 Cl Ir N2
• SMILES: N(C(N(C)c1c(cccc1C(C)C)C(C)C)=[Ir]123(Cl)[CH]4=[CH]1CC[CH]2=[CH]3CC4)(C)c1c(cccc1C(C)C)C(C)C
• 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: 9.6923 ± 0.0003 Å
• b: 17.9355 ± 0.0009 Å
• c: 10.6162 ± 0.0004 Å
• α: 90°
• β: 116.597 ± 0.003°
• γ: 90°
• Cell volume: 1650.19 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No