Information card for entry 1556763

Structure parameters

• Formula: C15 H16 N2 O9
• Calculated formula: C15 H16 N2 O9
• SMILES: C(=O)(c1cc(c(c(c1)O)O)O)O.C1(=O)CCC(=O)N1.C1(=O)CCC(=O)N1
• Title of publication: Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.
• Authors of publication: Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: Pt 3
• Pages of publication: 341 - 351
• a: 7.0213 ± 0.0003 Å
• b: 8.8214 ± 0.0004 Å
• c: 25.1416 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.21 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No