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Information card for entry 2229167
Preview
| Coordinates | 2229167.cif |
|---|---|
| Structure factors | 2229167.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-<i>N</i>-[(4-chlorophenyl)(phenyl)methyl]-<i>N</i>-[2-(4-nitro- 1<i>H</i>-imidazol-1-yl)ethyl]ethanamine |
|---|---|
| Formula | C20 H20 Cl2 N4 O2 |
| Calculated formula | C20 H20 Cl2 N4 O2 |
| SMILES | c1(ccc(cc1)C(c1ccccc1)N(CCCl)CCn1cnc(c1)N(=O)=O)Cl |
| Title of publication | 2-Chloro-<i>N</i>-[(4-chlorophenyl)(phenyl)methyl]-<i>N</i>-[2-(4-nitro-1<i>H</i>-imidazol-1-yl)ethyl]ethanamine |
| Authors of publication | Zhang, Wen-Tai; Zhou, Cheng-He; Ji, Qing-Gang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o491 |
| a | 8.8206 ± 0.0016 Å |
| b | 25.005 ± 0.005 Å |
| c | 9.045 ± 0.0017 Å |
| α | 90° |
| β | 100.802 ± 0.003° |
| γ | 90° |
| Cell volume | 1959.6 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181212 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229167.cif 2229167.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229167.cif 2229167.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229167.cif 2229167.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. | 2229167.cif 2229167.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229167.cif 2229167.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229167.cif 2229167.hkl |
| 12223 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229167 via cif-deposit CGI script. |
2229167.cif |
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Users of the data should acknowledge the original authors of the
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