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Information card for entry 2017890
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Coordinates | 2017890.cif |
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Structure factors | 2017890.hkl |
Original IUCr paper | HTML |
Common name | guanidinium cyclohexane-1,2-dicarboxylate |
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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 Å3 |
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 |
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