Information card for entry 7243080

Structure parameters

• Common name: Tetrahydrofuran-2,3,4,5-tetracarboxylic acid + 2-aminopyrimidine
• Chemical name: Tetrahydrofuran-2,3,4,5-tetracarboxylic acid + 2-aminopyrimidine
• Formula: C12 H13 N3 O9
• Calculated formula: C12 H13 N3 O9
• SMILES: OC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)O)C(=O)O)C(=O)[O-].[nH+]1c(nccc1)N
• Title of publication: In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt
• Authors of publication: Garg, Utsav; Azim, Yasser; Alam, Mahboob
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 35
• Pages of publication: 21463 - 21474
• a: 10.8226 ± 0.0009 Å
• b: 13.7338 ± 0.0008 Å
• c: 9.9166 ± 0.0009 Å
• α: 90°
• β: 106.482 ± 0.009°
• γ: 90°
• Cell volume: 1413.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No