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Information card for entry 4110091
Preview
| Coordinates | 4110091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ClBPTSEt |
|---|---|
| Formula | C7 H5 Cl N3 S2 Se2 |
| Calculated formula | C7 H5 Cl N3 S2 Se2 |
| SMILES | C12C(=C(C3=C(N2CC)[N][Se]S3)Cl)S[Se]N=1 |
| Title of publication | Ferromagnetism in a Heavy Atom Heterocyclic Radical Conductor |
| Authors of publication | Craig M. Robertson; Daniel J. T. Myles; Alicea A. Leitch; Robert W. Reed; Brynn M. Dooley; Natia L. Frank; Paul A. Dube; Laurence K. Thompson; Richard T. Oakley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12688 - 12689 |
| a | 16.0334 ± 0.0008 Å |
| b | 16.0334 ± 0.0008 Å |
| c | 4.109 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1056.3 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110091.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110091.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110091.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110091.cif |
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Users of the data should acknowledge the original authors of the
structural data.