Information card for entry 1567148

Structure parameters

• Formula: C25 H44 Cl3 Ir N4 O P2
• Calculated formula: C25 H44 Cl3 Ir N4 O P2
• SMILES: [Ir]1([P](c2n1ccn2)(C(C)(C)C)C(C)(C)C)([P](c1n(ccn1)CCl)(C(C)(C)C)C(C)(C)C)C#[O].ClCCl
• Title of publication: The underappreciated influence of ancillary halide on metal-ligand proton tautomerism.
• Authors of publication: Jain, Anant Kumar; Gau, Michael R.; Carroll, Patrick J.; Goldberg, Karen I.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7837 - 7845
• a: 11.9445 ± 0.0001 Å
• b: 10.1985 ± 0.0001 Å
• c: 25.8721 ± 0.0003 Å
• α: 90°
• β: 94.016 ± 0.001°
• γ: 90°
• Cell volume: 3143.9 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No