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Information card for entry 2232348
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| Coordinates | 2232348.cif |
|---|---|
| Structure factors | 2232348.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Decyl-6-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C17 H25 N3 O3 |
| Calculated formula | C17 H25 N3 O3 |
| SMILES | [nH]1c2c(n(c1=O)CCCCCCCCCC)cc(N(=O)=O)cc2 |
| Title of publication | 1-Decyl-6-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Ouzidan, Younes; Kandri Rodi, Youssef; Essassi, El Mokhtar; Luis, Santiago V.; Bolte, Michael; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2937 |
| a | 32.9827 ± 0.0006 Å |
| b | 4.55881 ± 0.00009 Å |
| c | 29.3435 ± 0.0005 Å |
| α | 90° |
| β | 109.481 ± 0.002° |
| γ | 90° |
| Cell volume | 4159.56 ± 0.14 Å3 |
| Cell temperature | 206 ± 2 K |
| Ambient diffraction temperature | 206 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181245 (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 2/23/23. |
2232348.cif 2232348.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. |
2232348.cif 2232348.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232348.cif 2232348.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. | 2232348.cif 2232348.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232348.cif 2232348.hkl |
| 31003 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232348 via cif-deposit CGI script. |
2232348.cif |
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Users of the data should acknowledge the original authors of the
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