Information card for entry 4082314

Structure parameters

• Formula: C92 H112 F12 Ir4 N8 O18 S4
• Calculated formula: C90 H92 F12 Ir4 N8 O14 S4
• Title of publication: Isomers of Cyclometalated Macrocycles Constructed through Olefinic C‒H Activation
• Authors of publication: Zhang, Long; Li, Hao; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 587
• a: 11.6837 ± 0.0013 Å
• b: 12.1287 ± 0.0013 Å
• c: 18.142 ± 0.002 Å
• α: 77.59 ± 0.002°
• β: 80.454 ± 0.002°
• γ: 89.95 ± 0.002°
• Cell volume: 2474.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No