Information card for entry 4079191

Structure parameters

• Formula: C37 H30 F15 Ir N4 O3 S
• Calculated formula: C37 H30 F15 Ir N4 O3 S
• Title of publication: Blue Phosphorescence of Trifluoromethyl- and Trifluoromethoxy-Substituted Cationic Iridium(III) Isocyanide Complexes
• Authors of publication: Shavaleev, Nail M.; Monti, Filippo; Scopelliti, Rosario; Armaroli, Nicola; Grätzel, Michael; Nazeeruddin, Mohammad K.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6288
• a: 14.4301 ± 0.0018 Å
• b: 16.0365 ± 0.0016 Å
• c: 20.574 ± 0.004 Å
• α: 97.072 ± 0.011°
• β: 106.481 ± 0.01°
• γ: 104.78 ± 0.009°
• Cell volume: 4315.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No