Information card for entry 2218634

Structure parameters

• Common name: Cytenamide trifluoroacetic acid solvate
• Chemical name: 5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptatriene-5-carboxamide trifluoroacetic acid solvate
• Formula: C18 H14 F3 N O3
• Calculated formula: C18 H14 F3 N O3
• SMILES: OC(=O)C(F)(F)F.NC(=O)C1c2ccccc2C=Cc2c1cccc2
• Title of publication: Cytenamide trifluoroacetic acid solvate
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T.; Bardin, Julie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1215 - o1216
• a: 12.1673 ± 0.0011 Å
• b: 6.3235 ± 0.0006 Å
• c: 21.4525 ± 0.0015 Å
• α: 90°
• β: 101.932 ± 0.008°
• γ: 90°
• Cell volume: 1614.9 ± 0.2 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.1778
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections: 0.1778
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0446
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes