Information card for entry 1567153

Structure parameters

• Formula: C26 H45.5 Ir N5.5 O P2
• Calculated formula: C26 H45.5 Ir N5.5 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: 26.0183 ± 0.0001 Å
• b: 23.433 ± 0.0001 Å
• c: 31.3406 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19107.9 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No