Information card for entry 7131385

Structure parameters

• Chemical name: Carbamazapine-35dihydroxybenzoic acid hydrate cocrystal
• Formula: C8.2 H7.1 N O1.3
• Calculated formula: C8.2 H7.1 N O1.3
• 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: 21.29468 ± 0.00018 Å
• b: 5.12107 ± 0.00005 Å
• c: 26.6635 ± 0.0002 Å
• α: 90°
• β: 103.546 ± 0.0009°
• γ: 90°
• Cell volume: 2826.81 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No