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Information card for entry 4105962
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| Coordinates | 4105962.cif |
|---|---|
| Structure factors | 4105962.hkl |
| Original paper (by DOI) | HTML |
| Common name | BrBPSSEt |
|---|---|
| Formula | C7 H5 Br N3 Se4 |
| Calculated formula | C7 H5 Br N3 Se4 |
| SMILES | C12=N[Se][Se]C1=C(Br)C1[Se][Se][N]C=1N2CC |
| Title of publication | From Magnets to Metals: The Response of Tetragonal Bisdiselenazolyl Radicals to Pressure |
| Authors of publication | Alicea A. Leitch; Kristina Lekin; Stephen M. Winter; Laura E. Downie; Hideki Tsuruda; John S. Tse; Masaki Mito; Serge Desgreniers; Paul A. Dube; Sijia Zhang; Qingqing Liu; Changqing Jin; Yasuo Ohishi; Richard T. Oakley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 6051 - 6060 |
| a | 16.1602 ± 0.0002 Å |
| b | 16.1602 ± 0.0002 Å |
| c | 4.01327 ± 0.00006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1048.07 ± 0.02 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| RFsqd | 0.09795 |
| Goodness-of-fit parameter for all reflections | 1.7 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.61795 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181928 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/10. |
4105962.cif 4105962.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4105962.cif 4105962.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4105962.cif 4105962.hkl |
| 178805 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59. |
4105962.cif 4105962.hkl |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105962.cif 4105962.hkl |
| 53601 | 2012-04-20 | hkl/4 Moving Fobs files to their correct places |
4105962.cif 4105962.hkl |
| 52744 | 2012-04-13 | ../uploads/cif-deposit/cod/cif ../uploads/cif-deposit/cod/hkl Adding structures of 4105962 via cif-deposit CGI script. |
4105962.cif |
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Users of the data should acknowledge the original authors of the
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