Information card for entry 7135729

Structure parameters

• Common name: 2,7-CF3-3CzClIPN
• Chemical name: (2s,4r,6s)-2,4,6-tris(2,7-bis(trifluoromethyl)-9H-carbazol-9-yl)-5-chloroisophthalonitrile
• Formula: C128 H68 F36 N10 O8
• Calculated formula: C116 H68 Cl2 F36 N10 O8
• Title of publication: Formalizing structure-property relationships of highly-oxidizing and weakly-reducing organic cyanoarene photocatalysts
• Authors of publication: Hosford, Brandon; Patel, Aatmik; Calderón-Oliver, Rolando; Thompson, Maren B.; Cortez, Jennifer S.; Lamb, Jessica R.
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 23.282 ± 0.002 Å
• b: 17.8335 ± 0.0018 Å
• c: 26.8489 ± 0.0018 Å
• α: 90°
• β: 104.209 ± 0.002°
• γ: 90°
• Cell volume: 10806.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No