Information card for entry 2017698

Structure parameters

• Common name: acetoguanaminium hydrogen phthalate
• Chemical name: 2,4-diamino-6-methyl-1,3,5-triazinium hydrogen phthalate
• Formula: C12 H13 N5 O4
• Calculated formula: C12 H13 N5 O4
• SMILES: [O-]C(=O)c1c(cccc1)C(=O)O.[nH+]1c(N)nc(N)nc1C
• Title of publication: Charge-assisted hydrogen-bonded supramolecular networks in acetoguanaminium hydrogen phthalate, acetoguanaminium hydrogen maleate and acetoguanaminium 3-hydroxypicolinate monohydrate
• Authors of publication: Thanigaimani, Kaliyaperumal; Devi, Periasamy; Muthiah, Packianathan Thomas; Lynch, Daniel E.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o324 - o328
• a: 7.0743 ± 0.0002 Å
• b: 23.4468 ± 0.0005 Å
• c: 8.1134 ± 0.0001 Å
• α: 90°
• β: 107.063 ± 0.001°
• γ: 90°
• Cell volume: 1286.53 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0484
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No