Information card for entry 7020256

Structure parameters

• Formula: C42 H32 Cl2 F6 Ir N6 P
• Calculated formula: C42.006 H32.012 Cl2.012 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: 12.3332 ± 0.001 Å
• b: 12.6913 ± 0.0012 Å
• c: 25.377 ± 0.002 Å
• α: 90°
• β: 102.052 ± 0.005°
• γ: 90°
• Cell volume: 3884.6 ± 0.6 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No