Information card for entry 1550887

Structure parameters

• Formula: C49 H39 B F12 Ir N6 P
• Calculated formula: C49 H39 B F12 Ir N6 P
• Title of publication: Cyclometalated Iridium-BODIPY Ratiometric O2 Sensors
• Authors of publication: Choung, Ku Sun; Marroquin, Karen; Teets, Thomas S.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 18.512 ± 0.005 Å
• b: 18.686 ± 0.005 Å
• c: 32.097 ± 0.008 Å
• α: 90°
• β: 91.307 ± 0.003°
• γ: 90°
• Cell volume: 11100 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1109
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No