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Information card for entry 7204336
Preview
| Coordinates | 7204336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (Z)-β-(N-propyl-2-benzothiazolium) -α-cyano-4-(2,3,5,6-tetrafluoro)styryldicyanomethanide |
|---|---|
| Formula | C22 H12 F4 N4 S |
| Calculated formula | C22 H12 F4 N4 S |
| SMILES | S1c2c(N(CCC)C1=CC(C#N)=C1C(F)=C(F)C(C(F)=C1F)=C(C#N)C#N)cccc2 |
| Title of publication | Structural and solvatochromic studies of a series of tricyanoquinodimethane-based zwitterions |
| Authors of publication | Norman A. Bell; David J. Crouch; Derek J. Simmonds; Andres E. Goeta; Thomas Gelbrich; Michael B. Hursthouse |
| Journal of publication | J. Mater. Chem. |
| Year of publication | 2002 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1274 - 1279 |
| a | 11.243 ± 0.002 Å |
| b | 8.113 ± 0.001 Å |
| c | 20.822 ± 0.004 Å |
| α | 90° |
| β | 101.537 ± 0.003° |
| γ | 90° |
| Cell volume | 1860.9 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7204336.cif |
| 202017 | 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. |
7204336.cif |
| 180374 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/43. |
7204336.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204336.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204336.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204336.cif |
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