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Information card for entry 2017892
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Coordinates | 2017892.cif |
---|---|
Structure factors | 2017892.hkl |
Original IUCr paper | HTML |
Common name | bis(guanidinium) terephthalate trihydrate |
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Chemical name | bis(guanidinium) benzene-1,4-dicarboxylate trihydrate |
Formula | C10 H22 N6 O7 |
Calculated formula | C10 H22 N6 O7 |
SMILES | c1(ccc(cc1)C(=O)[O-])C(=O)[O-].C(=[NH2+])(N)N.O.O.C(=[NH2+])(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 | 18.0402 ± 0.0007 Å |
b | 5.142 ± 0.0002 Å |
c | 18.1496 ± 0.0007 Å |
α | 90° |
β | 110.297 ± 0.004° |
γ | 90° |
Cell volume | 1579.07 ± 0.11 Å3 |
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 | 0.0541 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.1089 |
Weighted residual factors for all reflections included in the refinement | 0.1138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2017892.html
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