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Information card for entry 2226498
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| Coordinates | 2226498.cif |
|---|---|
| Structure factors | 2226498.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,4-Trimethyl-7-nitro-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-5-ium perchlorate |
|---|---|
| Formula | C12 H16 Cl N3 O6 |
| Calculated formula | C12 H16 Cl N3 O6 |
| SMILES | Cl(=O)(=O)(=O)[O-].O=N(=O)c1ccc2NC(CC(=[NH+]c2c1)C)(C)C |
| Title of publication | 2,2,4-Trimethyl-7-nitro-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-5-ium perchlorate |
| Authors of publication | Mehdi, Sayed Hasan; Sulaiman, Othman; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1845 |
| a | 21.046 ± 0.007 Å |
| b | 11.818 ± 0.003 Å |
| c | 15.636 ± 0.006 Å |
| α | 90° |
| β | 132.176 ± 0.009° |
| γ | 90° |
| Cell volume | 2882.1 ± 1.7 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181185 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/64. |
2226498.cif 2226498.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226498.cif 2226498.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226498.cif 2226498.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. | 2226498.cif 2226498.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226498.cif 2226498.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226498.cif 2226498.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226498.cif |
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Users of the data should acknowledge the original authors of the
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