Information card for entry 7207200

Structure parameters

• Formula: C15 H21 N9 O9
• Calculated formula: C15 H21 N9 O9
• SMILES: C1(=O)N(C(=O)N(C(=O)N1CCC(=O)O)CCC(=O)[O-])CCC(=O)O.c1([nH+]c(nc(n1)N)N)N
• 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: 14.348 ± 0.012 Å
• b: 8.033 ± 0.007 Å
• c: 35.93 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4141 ± 6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1666
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No