Information card for entry 4085602

Structure parameters

• Formula: C39 H33 Ir N2 O5 P2
• Calculated formula: C39 H33 Ir N2 O5 P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(N(=O)=O)C(=O)OC)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: 17.316 ± 0.0011 Å
• b: 11.8362 ± 0.0007 Å
• c: 19.814 ± 0.0009 Å
• α: 90°
• β: 120.358 ± 0.004°
• γ: 90°
• Cell volume: 3504.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No