Information card for entry 4508997

Structure parameters

• Formula: C22 H19 N3 O3
• Calculated formula: C22 H19 N3 O3
• SMILES: O=C(N)N1c2ccccc2C=Cc2ccccc12.O=C(O)c1ccc(N)cc1
• Title of publication: Role of Cocrystal and Solution Chemistry on the Formation and Stability of Cocrystals with Different Stoichiometry
• Authors of publication: Jayasankar, Adivaraha; Reddy, L. Sreenivas; Bethune, Sarah J.; Rodríguez-Hornedo, Naír
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 889
• a: 5.1909 ± 0.0004 Å
• b: 18.4126 ± 0.0013 Å
• c: 19.0481 ± 0.0014 Å
• α: 90°
• β: 97.774 ± 0.001°
• γ: 90°
• Cell volume: 1803.8 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No