Information card for entry 2228347

Structure parameters

• Chemical name: Benzene-1,3,5-tricarboxylic acid‒1,10-bis(1,2,4-triazol-1-yl)decane‒water (1/1/2)
• Formula: C23 H34 N6 O8
• Calculated formula: C23 H34 N6 O8
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.c1nn(cn1)CCCCCCCCCCn1cncn1.O.O
• Title of publication: Benzene-1,3,5-tricarboxylic acid‒1,10-bis(1,2,4-triazol-1-yl)decane‒water (1/1/2)
• Authors of publication: Zhao, Lian-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3083
• a: 10.7715 ± 0.0006 Å
• b: 11.4405 ± 0.0006 Å
• c: 11.7458 ± 0.0006 Å
• α: 101.79 ± 0.004°
• β: 105.8 ± 0.004°
• γ: 92.74 ± 0.004°
• Cell volume: 1355.13 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.11
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes