Information card for entry 1556767

Structure parameters

• Formula: C11 H9 N O6
• Calculated formula: C11 H9 N O6
• SMILES: O=C1NC(=O)C=C1.Oc1cc(c(cc1)C(=O)O)O
• 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: 12.5506 ± 0.0004 Å
• b: 6.6807 ± 0.0002 Å
• c: 26.1586 ± 0.0008 Å
• α: 90°
• β: 98.815 ± 0.003°
• γ: 90°
• Cell volume: 2167.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No