Information card for entry 4085599

Structure parameters

• Formula: C40 H35 Ir N2 O5 P2
• Calculated formula: C40 H35 Ir N2 O5 P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(N(=O)=O)C(=O)OCC)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: 11.9228 ± 0.0008 Å
• b: 29.487 ± 0.002 Å
• c: 10.5336 ± 0.0007 Å
• α: 90°
• β: 94.694 ± 0.001°
• γ: 90°
• Cell volume: 3690.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No