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Information card for entry 2240129
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| Coordinates | 2240129.cif |
|---|---|
| Structure factors | 2240129.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Hydroxyethyl)-5-nitroisophthalamic acid monohydrate |
|---|---|
| Formula | C10 H12 N2 O7 |
| Calculated formula | C10 H12 N2 O7 |
| SMILES | O=C(NCCO)c1cc(N(=O)=O)cc(C(=O)O)c1.O |
| Title of publication | Crystal structure of <i>N</i>-(2-hydroxyethyl)-5-nitroisophthalamic acid monohydrate |
| Authors of publication | Zou, Pei; Wang, Hong-Yong; Luo, Shi-Neng; Liu, Ya-Ling; Shen, Yong-Jia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1205 - o1206 |
| a | 6.449 ± 0.003 Å |
| b | 8.67 ± 0.005 Å |
| c | 11.051 ± 0.006 Å |
| α | 106.581 ± 0.008° |
| β | 101.466 ± 0.009° |
| γ | 93.692 ± 0.004° |
| Cell volume | 575.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240129.cif 2240129.hkl |
| 181321 | 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 2/24/01. |
2240129.cif 2240129.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. |
2240129.cif 2240129.hkl |
| 125964 | 2014-10-30 | cif/ hkl/ Adding structures of 2240129 via cif-deposit CGI script. |
2240129.cif 2240129.hkl |
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Users of the data should acknowledge the original authors of the
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