Information card for entry 4085600

Structure parameters

• Formula: C43 H41 Ir N2 O5 P2
• Calculated formula: C43 H41 Ir N2 O5 P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(N=O)C(=O)OC)C#[O].O1CCCC1
• Title of publication: Iridium(I) Complexes of π-Acidic Carboxamides
• Authors of publication: Bohle, D. Scott; Chua, Zhijie
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1074
• a: 9.5341 ± 0.0012 Å
• b: 11.6693 ± 0.0015 Å
• c: 18.64 ± 0.002 Å
• α: 76.984 ± 0.001°
• β: 87.842 ± 0.002°
• γ: 72.248 ± 0.002°
• Cell volume: 1923.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1143
• 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