Information card for entry 2244101

Structure parameters

• Common name: Xanthinium bromide monohydrate
• Chemical name: 2,6-Dioxo-2,3,6,9-tetrahydro-1<i>H</i>-purin-7-ium bromide monohydrate
• Formula: C5 H7 Br N4 O3
• Calculated formula: C5 H7 Br N4 O3
• SMILES: [Br-].O=C1NC(=O)Nc2c1[nH]c[nH+]2.O
• Title of publication: A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
• Authors of publication: Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 4.9225 ± 0.0002 Å
• b: 22.7572 ± 0.0017 Å
• c: 7.5601 ± 0.0005 Å
• α: 90°
• β: 103.003 ± 0.003°
• γ: 90°
• Cell volume: 825.18 ± 0.09 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes