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Information card for entry 1542460
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| Coordinates | 1542460.cif |
|---|---|
| Structure factors | 1542460.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine |
|---|---|
| Formula | C8 H12 N4 O2 |
| Calculated formula | C8 H12 N4 O2 |
| SMILES | n1(C)cnc(/C=C/N(C)C)c1N(=O)=O |
| Title of publication | Crystal structure of dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine |
| Authors of publication | Beliaev, Nikolai; Slepukhin, Pavel |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152488 |
| a | 10.5015 ± 0.0012 Å |
| b | 23.561 ± 0.003 Å |
| c | 7.7533 ± 0.0006 Å |
| α | 90° |
| β | 96.604 ± 0.008° |
| γ | 90° |
| Cell volume | 1905.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1139 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542460.cif 1542460.hkl |
| 177507 | 2016-03-04 | cif/ Updating files of 1542460 Original log message: Adding full bibliography for 1542460.cif. |
1542460.cif 1542460.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542460.cif 1542460.hkl |
| 176516 | 2016-02-17 | cif/ hkl/ Adding structures of 1542460 via cif-deposit CGI script. |
1542460.cif 1542460.hkl |
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Users of the data should acknowledge the original authors of the
structural data.