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Information card for entry 2238204
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| Coordinates | 2238204.cif |
|---|---|
| Structure factors | 2238204.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Nitro-1,3-bis(prop-2-ynyl)-1<i>H</i>-1,3-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C13 H9 N3 O3 |
| Calculated formula | C13 H9 N3 O3 |
| SMILES | O=C1N(c2c(N1CC#C)ccc(N(=O)=O)c2)CC#C |
| Title of publication | 5-Nitro-1,3-bis(prop-2-ynyl)-1<i>H</i>-1,3-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Kandri Rodi, Youssef; Misbahi, Khalid; El-Ghayoury, Abdelkrim; Zorina, Leokadiya; Essassi, El Mokhtar; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1159 |
| a | 20.0988 ± 0.0016 Å |
| b | 4.2645 ± 0.0003 Å |
| c | 28.669 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2457.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238204.cif 2238204.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. |
2238204.cif 2238204.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238204.cif 2238204.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238204.cif 2238204.hkl |
| 87451 | 2013-08-27 | cif/ Adding structures of 2238204 via cif-deposit CGI script. |
2238204.cif |
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Users of the data should acknowledge the original authors of the
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