Information card for entry 1506790

Structure parameters

• Common name: carbamazepine dihydrate
• Chemical name: 5H-dibenz(b,f)azepine-5-carboxamide, dihydrate
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: O=C(N1c2ccccc2C=Cc2ccccc12)N.O.O
• Title of publication: Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates
• Authors of publication: Harris, Robin K.; Ghi, Phuong Y.; Puschmann, Horst; Apperley, David C.; Griesser, Ulrich J.; Hammond, Robert B.; Ma, Caiyun; Roberts, Kevin J.; Pearce, Greg J.; Yates, Jonathan R.; Pickard, Chris J.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2005
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 902
• a: 10.066 ± 0.002 Å
• b: 28.719 ± 0.005 Å
• c: 4.831 ± 0.001 Å
• α: 90°
• β: 103.45 ± 0.01°
• γ: 90°
• Cell volume: 1358.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No