Information card for entry 2022622

Structure parameters

• Chemical name: 5-Aminotetrazole–3,5-dihydroxybenzoic acid–water (1/4/6)
• Formula: C29 H39 N5 O22
• Calculated formula: C29 H39 N5 O22
• SMILES: OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.O.O.O.O.O.O.[nH]1nnnc1N
• Title of publication: Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids
• Authors of publication: Nirmal Ram, Jeyaraman Selvaraj; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Cordes, David Bradford
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• a: 9.4539 ± 0.0006 Å
• b: 29.9892 ± 0.0015 Å
• c: 13.1934 ± 0.001 Å
• α: 90°
• β: 106.454 ± 0.007°
• γ: 90°
• Cell volume: 3587.3 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.17
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes