Information card for entry 2218748

Structure parameters

• Chemical name: benzene-1,3,5-tricarboxylic acid‒1,2-bis(1,2,4-triazol-4-yl)ethane‒water (4/1/2)
• Formula: C21 H18 N3 O13
• Calculated formula: C42 H36 N6 O26
• SMILES: n1ncn(c1)CCn1cnnc1.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O.O
• Title of publication: Benzene-1,3,5-tricarboxylic acid‒1,2-bis(1,2,4-triazol-4-yl)ethane‒water (4/1/2)
• Authors of publication: Habib, Hesham A.; Janiak, Christoph
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1199
• a: 9.7989 ± 0.0001 Å
• b: 10.7511 ± 0.0002 Å
• c: 12.6578 ± 0.0002 Å
• α: 108.801 ± 0.001°
• β: 98.737 ± 0.001°
• γ: 113.34 ± 0.001°
• Cell volume: 1097.44 ± 0.03 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.067
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes