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Information card for entry 2231697
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| Coordinates | 2231697.cif |
|---|---|
| Structure factors | 2231697.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-5-nitro-1<i>H</i>-benzimidazol-6-amine dihydrate |
|---|---|
| Formula | C8 H12 N4 O4 |
| Calculated formula | C8 H12 N4 O4 |
| SMILES | O=N(=O)c1cc2nc([nH]c2cc1N)C.O.O |
| Title of publication | 2-Methyl-5-nitro-1<i>H</i>-benzimidazol-6-amine dihydrate |
| Authors of publication | Dinçer, Sebla; Dal, Hakan; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2490 - o2491 |
| a | 7.0475 ± 0.0003 Å |
| b | 7.2801 ± 0.0003 Å |
| c | 10.9906 ± 0.0004 Å |
| α | 76.754 ± 0.003° |
| β | 71.686 ± 0.002° |
| γ | 71.809 ± 0.002° |
| Cell volume | 503.18 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231697.cif 2231697.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. |
2231697.cif 2231697.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231697.cif 2231697.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. | 2231697.cif 2231697.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231697.cif 2231697.hkl |
| 27832 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231697 via cif-deposit CGI script. |
2231697.cif |
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Users of the data should acknowledge the original authors of the
structural data.