Information card for entry 4066371

Structure parameters

• Formula: C23 H28 Cl Ir N2 O2
• Calculated formula: C23 H28 Cl Ir N2 O2
• SMILES: [Ir](=C(N(C)c1c(cc(cc1C)C)C)N(C)c1c(cc(cc1C)C)C)(Cl)(C#[O])C#[O]
• 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: 11.1249 ± 0.0004 Å
• b: 16.3484 ± 0.0006 Å
• c: 12.8143 ± 0.0007 Å
• α: 90°
• β: 102.406 ± 0.002°
• γ: 90°
• Cell volume: 2276.17 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No