Information card for entry 7207201

Structure parameters

• Formula: C12 H15 N3 O9
• Calculated formula: C12 H15 N3 O9
• Title of publication: Conformation variation of tris(2-carboxyethyl)isocyanuric acid induced by cocrystallized N-heterocyclic organic molecules
• Authors of publication: Dai, Fangna; Sun, Di; Sun, Wenming; Liu, Yun-Qi; Sun, Daofeng
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1376
• a: 8.6775 ± 0.0007 Å
• b: 15.7719 ± 0.0012 Å
• c: 10.9612 ± 0.0008 Å
• α: 90°
• β: 96.066 ± 0.001°
• γ: 90°
• Cell volume: 1491.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No