Information card for entry 4066373

Structure parameters

• Formula: C56 H80 Cl2 Ir2 N4 O4
• Calculated formula: C56 H78 Cl2 Ir2 N4 O4
• SMILES: C1(N(C[Ir]2=1(O[Ir]1(=C(N(C1)c1c(cccc1C(C)C)C(C)C)N(C)c1c(cccc1C(C)C)C(C)C)(O2)(C#[O])Cl)(C#[O])Cl)c1c(cccc1C(C)C)C(C)C)N(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: 14.383 ± 0.002 Å
• b: 10.7827 ± 0.0015 Å
• c: 19.396 ± 0.002 Å
• α: 90°
• β: 106.906 ± 0.003°
• γ: 90°
• Cell volume: 2878.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.639
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No