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Information card for entry 7150363
Preview
| Coordinates | 7150363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 5,6-Bis(trifluoromethyl)-2-methoxy-1H-1,3-diazepine |
|---|---|
| Chemical name | 5,6-Bis(trifluoromethyl)-2-methoxy-1H-1,3-diazepine |
| Formula | C8 H6 F6 N2 O |
| Calculated formula | C8 H6 F6 N2 O |
| SMILES | C1(=NC=C(C(=CN1)C(F)(F)F)C(F)(F)F)OC |
| Title of publication | 1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes. |
| Authors of publication | Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2004 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1227 - 1238 |
| a | 9.642 ± 0.007 Å |
| b | 10.277 ± 0.007 Å |
| c | 10.081 ± 0.007 Å |
| α | 90° |
| β | 91.89 ± 0.03° |
| γ | 90° |
| Cell volume | 998.4 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150363.cif |
| 180289 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/03. |
7150363.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150363.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150363.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7150363.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7150363.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7150363.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7150363.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150363.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7150363.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7150363.cif |
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Users of the data should acknowledge the original authors of the
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