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Information card for entry 4505159
Preview
| Coordinates | 4505159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 Cl2 N6 O6 S2 |
|---|---|
| Calculated formula | C10.2857 H14.8571 Cl1.14286 N3.42857 O3.42857 S1.14286 |
| SMILES | c1(c(c(c(c(c1)C)c1c(cc(c(c1C)Cl)S(=O)(=O)[O-])C)C)Cl)S(=O)(=O)[O-].[NH2+]=C(N)N.NC(=[NH2+])N |
| Title of publication | Chiral Discrimination in Low-Density Hydrogen-Bonded Frameworks |
| Authors of publication | Custelcean, Radu; Ward, Michael D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2277 |
| a | 25.574 ± 0.005 Å |
| b | 14.097 ± 0.003 Å |
| c | 11.77 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4243.3 ± 1.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1811 |
| Residual factor for significantly intense reflections | 0.0932 |
| Weighted residual factors for significantly intense reflections | 0.1973 |
| Weighted residual factors for all reflections included in the refinement | 0.2313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179586 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51. |
4505159.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4505159.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505159.cif |
| 50187 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505159 via cif-deposit CGI script. |
4505159.cif |
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Users of the data should acknowledge the original authors of the
structural data.