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Information card for entry 2230137
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| Coordinates | 2230137.cif |
|---|---|
| Structure factors | 2230137.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-{2-[2-(2-Nitro-1<i>H</i>-imidazol-1-yl)ethoxy]ethoxy}ethoxy)benzaldehyde |
|---|---|
| Formula | C16 H19 N3 O6 |
| Calculated formula | C16 H19 N3 O6 |
| SMILES | O(c1ccc(cc1)C=O)CCOCCOCCn1ccnc1N(=O)=O |
| Title of publication | 4-(2-{2-[2-(2-Nitro-1<i>H</i>-imidazol-1-yl)ethoxy]ethoxy}ethoxy)benzaldehyde |
| Authors of publication | Li, Shu-Xian; Zhang, Da-Hai; Fun, Hoong-Kun; Hemamalini, Madhukar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1206 |
| a | 4.4403 ± 0.0003 Å |
| b | 11.4686 ± 0.0008 Å |
| c | 31.2763 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1592.72 ± 0.18 Å3 |
| Cell temperature | 100.01 ± 0.01 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230137.cif 2230137.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230137.cif 2230137.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230137.cif 2230137.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230137.cif 2230137.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230137.cif 2230137.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230137.cif 2230137.hkl |
| 20210 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230137 via cif-deposit CGI script. |
2230137.cif |
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Users of the data should acknowledge the original authors of the
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