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Information card for entry 2017825
Preview
| Coordinates | 2017825.cif |
|---|---|
| Structure factors | 2017825.hkl |
| Original IUCr paper | HTML |
| Common name | Monothioindigo, Ciba violet A |
|---|---|
| Chemical name | (<i>E</i>)-2-(3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene)-2,3- dihydro-1<i>H</i>-indol-3-one |
| Formula | C16 H9 N O2 S |
| Calculated formula | C16 H9 N O2 S |
| SMILES | O=C1C(=C2\Sc3c(C2=O)cccc3)/Nc2c1cccc2 |
| Title of publication | Monothioindigo, determined by microcrystal structure analysis |
| Authors of publication | Brüning, Jürgen; Heintz, Desiree; Meents, Alke; Bolte, Michael; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o459 - o462 |
| a | 14.185 ± 0.003 Å |
| b | 4.628 ± 0.0009 Å |
| c | 18.483 ± 0.004 Å |
| α | 90° |
| β | 96.91 ± 0.03° |
| γ | 90° |
| Cell volume | 1204.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.7084 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017825.cif 2017825.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017825.cif 2017825.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017825.cif 2017825.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. | 2017825.cif 2017825.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017825.cif 2017825.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017825.cif 2017825.hkl |
| 4133 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017825 via cif-deposit CGI script. |
2017825.cif |
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Users of the data should acknowledge the original authors of the
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