Information card for entry 4511618

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: c1cc(c2ccncc2)ccn1.C(=O)(O)CCC(=O)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: 5.4131 ± 0.0006 Å
• b: 6.0085 ± 0.0005 Å
• c: 9.9526 ± 0.0008 Å
• α: 87.699 ± 0.007°
• β: 84.94 ± 0.008°
• γ: 73.561 ± 0.009°
• Cell volume: 309.22 ± 0.05 ų
• Cell temperature: 119.95 ± 0.1 K
• Ambient diffraction temperature: 119.95 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No