Information card for entry 2212746

Structure parameters

• Common name: 10,11-Dihydrocarbamazepine‒formic acid (1/1)
• Chemical name: 10,11-dihydro-5H-dibenz[<i>b</i>,<i>f</i>]azepine-5-carboxamide‒methanoic acid (1/1)
• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: O=C(N1c2ccccc2CCc2c1cccc2)N.OC=O
• Title of publication: 10,11-Dihydrocarbamazepine formic acid solvate
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Shankland, Norman; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1469 - o1470
• a: 5.2298 ± 0.0004 Å
• b: 9.3849 ± 0.0012 Å
• c: 14.4858 ± 0.0018 Å
• α: 83.853 ± 0.005°
• β: 88.23 ± 0.007°
• γ: 88.221 ± 0.007°
• Cell volume: 706.28 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes