Information card for entry 4511619

Structure parameters

• Formula: C18 H22 N4 O6
• Calculated formula: C18 H22 N4 O6
• SMILES: c1cc(ccn1)c1ccncc1.C(=O)(CCC(=O)N)O.C(=O)(CCC(=O)N)O
• Title of publication: Comprehending the Formation of Eutectics and Cocrystals in Terms of Design and Their Structural Interrelationships
• Authors of publication: Cherukuvada, Suryanarayan; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4187
• a: 7.1751 ± 0.0006 Å
• b: 10.1669 ± 0.0012 Å
• c: 12.6992 ± 0.0012 Å
• α: 82.037 ± 0.009°
• β: 81.412 ± 0.007°
• γ: 88.251 ± 0.008°
• Cell volume: 907.12 ± 0.16 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1876
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No