Information card for entry 2017891

Structure parameters

• Common name: guanidinium hydrogen isophthalate monohydrate
• Chemical name: guanidinium 3-carboxybenzoate monohydrate
• Formula: C9 H13 N3 O5
• Calculated formula: C9 H13 N3 O5
• SMILES: O=C(O)c1cc(ccc1)C(=O)[O-].[NH2+]=C(N)N.O
• Title of publication: Three-dimensional hydrogen-bonded structures in the guanidinium salts of the monocyclic dicarboxylic acids <i>rac</i>-<i>trans</i>-cyclohexane-1,2-dicarboxylic acid (2:1, anhydrous), isophthalic acid (1:1, monohydrate) and terephthalic acid (2:1, trihydrate)
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o575 - o580
• a: 20.97 ± 0.003 Å
• b: 5.1421 ± 0.0006 Å
• c: 22.241 ± 0.002 Å
• α: 90°
• β: 107.577 ± 0.014°
• γ: 90°
• Cell volume: 2286.3 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes