Information card for entry 4085601

Structure parameters

• Formula: C44 H38 Ir N2 O5 P2 S
• Calculated formula: C44 H38 Ir N2 O5 P2 S
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(S(=O)(=O)c1ccc(cc1)C)N(=O)=O)C#[O]
• 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: 11.5792 ± 0.0017 Å
• b: 17.291 ± 0.003 Å
• c: 20.476 ± 0.003 Å
• α: 90°
• β: 105.536 ± 0.002°
• γ: 90°
• Cell volume: 3949.8 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No