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Information card for entry 2014626
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Coordinates | 2014626.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | 4-chloroanilinium 5-sulfosalicylate hemihydrate |
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Chemical name | 4-chloroanilinium 3-carboxy-4-hydroxybenzenesulfonate hemihydrate |
Formula | C13 H13 Cl N O6.5 S |
Calculated formula | C13 H13 Cl N O6.5 S |
SMILES | S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.Clc1ccc([NH3+])cc1.O |
Title of publication | Hydrogen bonding in 1:1 proton-transfer compounds of 5-sulfosalicylic acid with 4-<i>X</i>-substituted anilines (<i>X</i> = F, Cl or Br) |
Authors of publication | Graham Smith; Urs D. Wermuth; Jonathan M. White |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 2 |
Pages of publication | o105 - o109 |
a | 7.455 ± 0.004 Å |
b | 11.849 ± 0.007 Å |
c | 33.848 ± 0.019 Å |
α | 90° |
β | 90.817 ± 0.012° |
γ | 90° |
Cell volume | 2990 ± 3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0558 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.1282 |
Weighted residual factors for all reflections included in the refinement | 0.1324 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2014626.html
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Users of the data should acknowledge the original authors of the
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