Information card for entry 1544558

Structure parameters

• Formula: C32 H22 F4 I2 N6 O2
• Calculated formula: C32 H22 F4 I2 N6 O2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.Oc1c(n2nc3c(n2)cccc3)cc(cc1)C.Oc1c(n2nc3c(n2)cccc3)cc(cc1)C
• 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: 15.842 ± 0.008 Å
• b: 5.698 ± 0.0005 Å
• c: 16.7517 ± 0.0015 Å
• α: 90°
• β: 94.72 ± 0.02°
• γ: 90°
• Cell volume: 1507 ± 0.8 ų
• Cell temperature: 97.2 ± 0.1 K
• Ambient diffraction temperature: 97.2 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No