Information card for entry 4085598

Structure parameters

• Formula: C40 H35 Cl2 Ir N2 O4 P2
• Calculated formula: C40 H35 Cl2 Ir N2 O4 P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(N(=O)=O)C(=O)C)C#[O].ClCCl
• 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: 9.892 ± 0.007 Å
• b: 11.307 ± 0.008 Å
• c: 18.922 ± 0.014 Å
• α: 79.814 ± 0.009°
• β: 87.192 ± 0.009°
• γ: 66.851 ± 0.009°
• Cell volume: 1915 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No