Information card for entry 1544557

Structure parameters

• Formula: C23 H11 F8 N3 O
• Calculated formula: C23 H11 F8 N3 O
• SMILES: Fc1c2c(c(F)c(F)c1F)c(F)c(F)c(F)c2F.n1n(nc2c1cccc2)c1cc(C)ccc1O
• Title of publication: Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study.
• Authors of publication: Lin, Heyang; Chang, Xueping; Yan, Dongpeng; Fang, Wei-Hai; Cui, Ganglong
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2086 - 2090
• a: 6.5595 ± 0.0009 Å
• b: 41.849 ± 0.003 Å
• c: 6.9922 ± 0.0005 Å
• α: 90°
• β: 94.939 ± 0.008°
• γ: 90°
• Cell volume: 1912.3 ± 0.3 ų
• Cell temperature: 97.3 K
• Ambient diffraction temperature: 97.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No