Information card for entry 4502452

Structure parameters

• Formula: C21 H18 N4 O2
• Calculated formula: C21 H18 N4 O2
• SMILES: O=C(N)N1c2ccccc2C=Cc2ccccc12.O=C(N)c1ccncc1
• Title of publication: Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes
• Authors of publication: Habgood, Matthew; Deij, Menno A.; Mazurek, Jaroslaw; Price, Sarah L.; ter Horst, Joop H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 903
• a: 5.16702 ± 0.00008 Å
• b: 17.6378 ± 0.0003 Å
• c: 19.737 ± 0.0003 Å
• α: 90°
• β: 90.9461 ± 0.0009°
• γ: 90°
• Cell volume: 1798.48 ± 0.05 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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
• Goodness-of-fit parameter for all reflections: 3.692
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No