Information card for entry 4066372

Structure parameters

• Formula: C29 H40 Cl Ir N2 O2
• Calculated formula: C29 H40 Cl Ir N2 O2
• SMILES: [Ir](=C(N(C)c1c(cccc1C(C)C)C(C)C)N(C)c1c(cccc1C(C)C)C(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: 19.6592 ± 0.0006 Å
• b: 19.2293 ± 0.0006 Å
• c: 15.481 ± 0.0005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5852.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No