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Information card for entry 1512135
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| Coordinates | 1512135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cisdithiophenecyclopentadinitrile |
|---|---|
| Chemical name | 7-dicyanomethylene-7H-cyclopenta-[1,2-b:4,3-b']dithiophene |
| Formula | C12 H4 N2 S2 |
| Calculated formula | C12 H4 N2 S2 |
| SMILES | s1c2C(c3sccc3c2cc1)=C(C#N)C#N |
| Title of publication | Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes |
| Authors of publication | Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 33 |
| Pages of publication | 16759 |
| a | 3.8226 ± 0.001 Å |
| b | 8.471 ± 0.002 Å |
| c | 31.554 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1021.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264555 (current) | 2021-04-27 | cif/1/51/21/ Updated the _chemical_name_systematic data item value in entries 1512135-1512137 after consulting the original publication. |
1512135.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512135.cif |
| 87842 | 2013-08-27 | cif/ Adding structures of 1512135, 1512136, 1512137 via cif-deposit CGI script. |
1512135.cif |
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Users of the data should acknowledge the original authors of the
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