Information card for entry 4066942

Structure parameters

• Formula: C29 H34 Cl Ir N2 O2
• Calculated formula: C29 H34 Cl Ir N2 O2
• SMILES: [Ir]123(Cl)(=C4N(C(=O)C(=O)N4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: An N-Heterocyclic Carbene Ligand with an Oxalamide Backbone
• Authors of publication: Braun, Markus; Frank, Walter; Reiss, Guido J.; Ganter, Christian
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4418
• a: 11.379 ± 0.002 Å
• b: 15.204 ± 0.002 Å
• c: 15.915 ± 0.004 Å
• α: 90°
• β: 98.18 ± 0.03°
• γ: 90°
• Cell volume: 2725.4 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No