Information card for entry 7020257

Structure parameters

• Formula: C47 H44 F6 Ir N6 P
• Calculated formula: C47 H44 F6 Ir N6 P
• Title of publication: Atropisomerism in a thermally switchable, cyclometallated iridium complex.
• Authors of publication: Howarth, Ashlee J.; Davies, David L.; Lelj, Francesco; Wolf, Michael O.; Patrick, Brian O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10150 - 10152
• a: 17.731 ± 0.0017 Å
• b: 23.624 ± 0.002 Å
• c: 21.5847 ± 0.0019 Å
• α: 90°
• β: 107.697 ± 0.004°
• γ: 90°
• Cell volume: 8613.5 ± 1.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No