Information card for entry 4038017

Structure parameters

• Formula: C21 H15 F5 N3 O3
• Calculated formula: C21 H16 F5 N3 O3
• SMILES: c1(c(c(c(c(c1/C=N/NC(=O)c1c(cc2ccccc2c1)O)F)F)F)F)F.CN(C)C=O
• 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: 6.9689 ± 0.0004 Å
• b: 24.8459 ± 0.0012 Å
• c: 12.2965 ± 0.0006 Å
• α: 90°
• β: 102.347 ± 0.005°
• γ: 90°
• Cell volume: 2079.88 ± 0.19 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: 0.0835
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No