Information card for entry 1567147

Structure parameters

• Formula: C23 H42 I Ir N4 O P2
• Calculated formula: C23 H42 I Ir N4 O P2
• SMILES: [Ir]1([P](c2[nH]cc[n]12)(C(C)(C)C)C(C)(C)C)([P](c1[nH]ccn1)(C(C)(C)C)C(C)(C)C)C#[O].[I-]
• 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: 17.9499 ± 0.0006 Å
• b: 8.1504 ± 0.0002 Å
• c: 21.5003 ± 0.0008 Å
• α: 90°
• β: 110.968 ± 0.004°
• γ: 90°
• Cell volume: 2937.18 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No