Information card for entry 2019658

Structure parameters

• Chemical name: 2-amino-1,3,4-thiadiazole‒adipic acid (1/1)
• Formula: C8 H13 N3 O4 S
• Calculated formula: C8 H13 N3 O4 S
• SMILES: c1nnc(s1)N.C(=O)(CCCCC(=O)O)O
• Title of publication: Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1)
• Authors of publication: Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 927 - 933
• a: 11.179 ± 0.0002 Å
• b: 10.2187 ± 0.0002 Å
• c: 9.6532 ± 0.0002 Å
• α: 90°
• β: 98.116 ± 0.001°
• γ: 90°
• Cell volume: 1091.69 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes