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Information card for entry 2019383
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Coordinates | 2019383.cif |
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Structure factors | 2019383.hkl |
Original IUCr paper | HTML |
Common name | Benzamidinium 3,4,5-trimethoxybenzoate monohydrate |
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Chemical name | [Amino(phenyl)methylidene]azanium 3,4,5-trimethoxybenzoate monohydrate |
Formula | C17 H22 N2 O6 |
Calculated formula | C17 H22 N2 O6 |
SMILES | [NH2+]=C(N)c1ccccc1.O=C([O-])c1cc(OC)c(OC)c(OC)c1.O |
Title of publication | Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine |
Authors of publication | Portalone, Gustavo |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 2 |
Pages of publication | 225 - 229 |
a | 22.8771 ± 0.0015 Å |
b | 7.8631 ± 0.0003 Å |
c | 23.1789 ± 0.0013 Å |
α | 90° |
β | 117.515 ± 0.008° |
γ | 90° |
Cell volume | 3697.9 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0911 |
Residual factor for significantly intense reflections | 0.0566 |
Weighted residual factors for significantly intense reflections | 0.1211 |
Weighted residual factors for all reflections included in the refinement | 0.1342 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71069 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/2019383.html
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