Information card for entry 1567151

Structure parameters

• Formula: C23 H42 Br Ir N4 O P2
• Calculated formula: C23 H42 Br Ir N4 O P2
• 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: 17.7005 ± 0.0004 Å
• b: 8.1175 ± 0.0001 Å
• c: 21.384 ± 0.0004 Å
• α: 90°
• β: 111.189 ± 0.002°
• γ: 90°
• Cell volume: 2864.81 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0437
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No