Information card for entry 2017890

Structure parameters

• Common name: guanidinium cyclohexane-1,2-dicarboxylate
• Chemical name: bis(guanidinium) <i>rac</i>-<i>trans</i>-cyclohexane-1,2-dicarboxylate
• Formula: C10 H22 N6 O4
• Calculated formula: C10 H22 N6 O4
• SMILES: [O-]C(=O)[C@@H]1[C@@H](CCCC1)C(=O)[O-].NC(=[NH2+])N.[NH2+]=C(N)N
• 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: 10.7425 ± 0.001 Å
• b: 16.0538 ± 0.0015 Å
• c: 8.5067 ± 0.0008 Å
• α: 90°
• β: 97.224 ± 0.009°
• γ: 90°
• Cell volume: 1455.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes