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Information card for entry 2235034
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| Coordinates | 2235034.cif |
|---|---|
| Structure factors | 2235034.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[2-(Anthracen-9-ylmethylidene)hydrazinylidene]-3-chloro-1-methyl- 3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Formula | C24 H18 Cl N3 O2 S |
| Calculated formula | C24 H18 Cl N3 O2 S |
| SMILES | ClC1S(=O)(=O)N(c2c(cccc2)C1=NN=Cc1c2ccccc2cc2ccccc12)C |
| Title of publication | 4-[2-(Anthracen-9-ylmethylidene)hydrazinylidene]-3-chloro-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
| Authors of publication | Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Bokhari, Tanveer Hussain; Asghar, Muhammad Nadeem |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1788 |
| a | 8.5133 ± 0.0004 Å |
| b | 19.8999 ± 0.0008 Å |
| c | 12.7849 ± 0.0006 Å |
| α | 90° |
| β | 105.026 ± 0.002° |
| γ | 90° |
| Cell volume | 2091.88 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0659 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235034.cif 2235034.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. |
2235034.cif 2235034.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235034.cif 2235034.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. | 2235034.cif 2235034.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235034.cif 2235034.hkl |
| 61682 | 2012-07-05 | cif/ Adding structures of 2235034 via cif-deposit CGI script. |
2235034.cif |
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Users of the data should acknowledge the original authors of the
structural data.