Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018403
Preview
Coordinates | 2018403.cif |
---|---|
Structure factors | 2018403.hkl |
Original IUCr paper | HTML |
Chemical name | 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate |
---|---|
Formula | C24 H32 N6 O8 S2 |
Calculated formula | C24 H32 N6 O8 S2 |
SMILES | c1(ccc(cc1)N)S(=O)(=O)[O-].c1(ccc(cc1)C1=[NH+]CCN1)C1=[NH+]CCN1.O.c1(ccc(cc1)N)S(=O)(=O)[O-].O |
Title of publication | 2-Ammonio-5-chloro-4-methylbenzenesulfonate, its 1-methyl-2-pyrrolidone and dimethyl sulfoxide monosolvates and a corrected structure of 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate |
Authors of publication | Bekö, Sándor L.; Bats, Jan W.; Schmidt, Martin U. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 2 |
Pages of publication | o45 - o50 |
a | 13.6306 ± 0.0011 Å |
b | 12.698 ± 0.001 Å |
c | 15.5907 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2698.5 ± 0.4 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0533 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.0624 |
Weighted residual factors for all reflections included in the refinement | 0.0651 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2018403.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.