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Information card for entry 4334283
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Coordinates | 4334283.cif |
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Original paper (by DOI) | HTML |
Chemical name | tris(1,2,3-benzodithiazolium) chloride bis(hexachloroantimonate) |
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Formula | C18 H12 Cl13 N3 S6 Sb2 |
Calculated formula | C18 H12 Cl13 N3 S6 Sb2 |
SMILES | [Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[S+]1Sc2c(N=1)cccc2.S1[S+]=Nc2c1cccc2.[S+]1Sc2c(N=1)cccc2.[Cl-] |
Title of publication | Experimental and Computational Study on the Structure and Properties of Herz Cations and Radicals: 1,2,3-Benzodithiazolium, 1,2,3-Benzodithiazolyl, and Their Se Congeners |
Authors of publication | Alexander Yu. Makarov; Frank Blockhuys; Irina Yu. Bagryanskaya; Yuri V. Gatilov; Makhmut M. Shakirov; Andrey V. Zibarev |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 3699 - 3710 |
a | 14.9341 ± 0.0011 Å |
b | 15.8102 ± 0.001 Å |
c | 16.0843 ± 0.0011 Å |
α | 87.751 ± 0.004° |
β | 85.952 ± 0.004° |
γ | 87.492 ± 0.004° |
Cell volume | 3782.1 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0949 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.0823 |
Weighted residual factors for all reflections included in the refinement | 0.1111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179445 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/42. |
4334283.cif |
100100 | 2014-02-04 | cif/ Adding structures of 4334283 via cif-deposit CGI script. |
4334283.cif |
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