Information card for entry 4038016

Structure parameters

• Formula: C34 H44 F5 N3 O2
• Calculated formula: C34 H43 F5 N3 O2
• SMILES: Fc1c(/C=N/NC(=O)c2cc3c(cccc3)cc2[O-])c(F)c(F)c(F)c1F.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A Crystallographic Elucidation of Stimuli Controlled Molecular Rotation for Reversible Sol-Gel Transformation.
• Authors of publication: Khan, Mehebub Ali; Ghosh, Soumen; Bera, Sachinath; Hoque, Anamika; Sk, Ismail; Ansari, Shagufi Naz; Mobin, Shaikh M.; Alam, Md Akhtarul
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.265 ± 0.004 Å
• b: 14.877 ± 0.004 Å
• c: 17.814 ± 0.004 Å
• α: 90°
• β: 107.651 ± 0.008°
• γ: 90°
• Cell volume: 3350 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1006
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.309
• Weighted residual factors for all reflections included in the refinement: 0.3267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No