Information card for entry 4084732

Structure parameters

• Common name: ML 1405
• Formula: C21.5 H29 Cl2 F3 Ir N3 O3 S
• Calculated formula: C21.5 H29 Cl2 F3 Ir N3 O3 S
• Title of publication: Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes
• Authors of publication: Lehman, Matthew C.; Boyle, Paul D.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5081
• a: 8.6215 ± 0.0003 Å
• b: 12.0541 ± 0.0004 Å
• c: 12.7969 ± 0.0004 Å
• α: 75.66 ± 0.002°
• β: 87.416 ± 0.002°
• γ: 87.231 ± 0.002°
• Cell volume: 1286.22 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No