Information card for entry 7131383

Structure parameters

• Formula: C23 H22 N2 O6
• Calculated formula: C23 H22 N2 O6
• SMILES: c12ccccc1C=Cc1ccccc1N2C(=O)N.c1(cc(c(cc1)O)OC)C(=O)O.O
• Title of publication: Non-stoichiometric carbamazepine cocrystal hydrates of 3,4-/3,5-dihydroxybenzoic acids: coformer-water exchange.
• Authors of publication: Rajbongshi, Trishna; Sarmah, Kashyap Kumar; Das, Susobhan; Deka, Poonam; Saha, Arijit; Saha, Binoy K.; Puschmann, Horst; Reddy, C. Malla; Thakuria, Ranjit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 26
• Pages of publication: 3902 - 3905
• a: 8.4203 ± 0.0004 Å
• b: 21.4155 ± 0.0008 Å
• c: 11.6437 ± 0.0005 Å
• α: 90°
• β: 98.67 ± 0.002°
• γ: 90°
• Cell volume: 2075.66 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No