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Information card for entry 2238472
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| Coordinates | 2238472.cif |
|---|---|
| Structure factors | 2238472.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Allyl-3-chloro-5-nitro-1<i>H</i>-indazole |
|---|---|
| Formula | C10 H8 Cl N3 O2 |
| Calculated formula | C10 H8 Cl N3 O2 |
| SMILES | c1(c2cc(ccc2n(CC=C)n1)N(=O)=O)Cl |
| Title of publication | 1-Allyl-3-chloro-5-nitro-1<i>H</i>-indazole |
| Authors of publication | Chicha, Hakima; Rakib, El Mostapha; Spinelli, Domenico; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1410 |
| a | 13.3025 ± 0.0006 Å |
| b | 11.2505 ± 0.0005 Å |
| c | 7.3092 ± 0.0003 Å |
| α | 90° |
| β | 91.343 ± 0.002° |
| γ | 90° |
| Cell volume | 1093.59 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0884 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (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 2/23/84. |
2238472.cif 2238472.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. |
2238472.cif 2238472.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238472.cif 2238472.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238472.cif 2238472.hkl |
| 88592 | 2013-10-02 | cif/ Adding structures of 2238472 via cif-deposit CGI script. |
2238472.cif |
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Users of the data should acknowledge the original authors of the
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