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Information card for entry 2240007
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| Coordinates | 2240007.cif |
|---|---|
| Structure factors | 2240007.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis-(4-dimethylaminopyridinium) bis-(2-nitrobenzoate) trihydrate |
|---|---|
| Formula | C14 H18 N3 O5.5 |
| Calculated formula | C14 H18 N3 O5.5 |
| SMILES | c1cc(cc[nH+]1)N(C)C.c1(ccccc1N(=O)=O)C(=O)[O-].O.O |
| Title of publication | Crystal structure of bis-(4-dimethylaminopyridinium) bis-(2-nitrobenzoate) trihydrate |
| Authors of publication | Sivakumar, N.; Muralidharan, S.; Chakkaravarthi, G.; Velmurugan, D.; Anbalagan, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 221 - 223 |
| a | 7.6163 ± 0.0004 Å |
| b | 12.7215 ± 0.0007 Å |
| c | 17.3478 ± 0.0009 Å |
| α | 108.238 ± 0.001° |
| β | 92.247 ± 0.002° |
| γ | 101.512 ± 0.001° |
| Cell volume | 1554.93 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2240007.cif 2240007.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240007.cif 2240007.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240007.cif 2240007.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240007.cif 2240007.hkl |
| 124353 | 2014-09-28 | cif/ hkl/ Adding structures of 2240007 via cif-deposit CGI script. |
2240007.cif 2240007.hkl |
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Users of the data should acknowledge the original authors of the
structural data.