Information card for entry 2219144

Structure parameters

• Common name: Cytenamide‒formic acid (1/1)
• Chemical name: 5<i>H</i>-dibenzo[a,d]cycloheptatriene-5-carboxamide‒methanoic acid (1/1)
• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O=C(N)C1c2ccccc2C=Cc2ccccc12.O=CO
• Title of publication: Cytenamide‒formic acid (1/1)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Miller, Gary J.; Kennedy, Alan R.; Bedford, Colin T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1379 - o1380
• a: 11.5351 ± 0.0013 Å
• b: 13.9095 ± 0.0015 Å
• c: 17.6904 ± 0.0019 Å
• α: 90°
• β: 95.846 ± 0.005°
• γ: 90°
• Cell volume: 2823.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes