Information card for entry 7243742

Structure parameters

• Formula: C54 H62 Cl6 F6 Ir N6 O4 P
• Calculated formula: C54 H62 Cl6 F6 Ir N6 O4 P
• Title of publication: Study of a phosphorescent cationic iridium(III) complex displaying blue shift in crystals
• Authors of publication: Martínez-Vollbert, Emiliano; Philouze, Christian; Gautier-Luneau, Isabelle; Moreau, Yohann; Lanoë, Pierre-Henri; Loiseau, Frederique
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 19.554 ± 0.004 Å
• b: 22.055 ± 0.004 Å
• c: 15.394 ± 0.003 Å
• α: 90°
• β: 117.07 ± 0.03°
• γ: 90°
• Cell volume: 5912 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No