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Information card for entry 4503606
Preview
| Coordinates | 4503606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H11 Cl N4 O5 |
|---|---|
| Calculated formula | C11 H11 Cl N4 O5 |
| SMILES | Cl(=O)(=O)(=O)[O-].[nH+]1cc(NC(=O)Nc2cnccc2)ccc1 |
| Title of publication | Hydrogen-Bonded Helices for Anion Binding and Separation |
| Authors of publication | Custelcean, Radu; Jiang, De-en; Hay, Benjamin P.; Luo, Wensui; Gu, Baohua |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 6 |
| Pages of publication | 1909 |
| a | 12.5996 ± 0.001 Å |
| b | 7.8381 ± 0.0006 Å |
| c | 13.9893 ± 0.0011 Å |
| α | 90° |
| β | 102.969 ± 0.002° |
| γ | 90° |
| Cell volume | 1346.3 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1885 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503606.cif |
| 179571 | 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 4/50/36. |
4503606.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503606.cif |
| 41661 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503602, 4503603, 4503604, 4503605, 4503606, 4503607, 4503608, 4503609, 4503610, 4503611 via cif-deposit CGI script. |
4503606.cif |
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Users of the data should acknowledge the original authors of the
structural data.