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Information card for entry 7218268
Preview
Coordinates | 7218268.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-(BEDT-TTF)methyl thiophene-2-carboxylate |
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Formula | C16 H12 O2 S9 |
Calculated formula | C16 H12 O2 S9 |
SMILES | C1CSC2=C(S1)SC(=C1SC3=C(S1)SC(CS3)COC(=O)c1cccs1)S2 |
Title of publication | A structural investigation of novel thiophene-functionalized BEDT-TTF donors for application as organic field-effect transistors |
Authors of publication | Wang, Qiang; Wallis, John D.; Wu, Yiliang; Pilkington, Melanie |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 44 |
Pages of publication | 10235 |
a | 6.5563 ± 0.0005 Å |
b | 9.9629 ± 0.0008 Å |
c | 16.1326 ± 0.0013 Å |
α | 105.019 ± 0.002° |
β | 96.449 ± 0.002° |
γ | 97.549 ± 0.002° |
Cell volume | 997.1 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.039 |
Residual factor for significantly intense reflections | 0.0357 |
Weighted residual factors for significantly intense reflections | 0.0793 |
Weighted residual factors for all reflections included in the refinement | 0.083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180513 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/82. |
7218268.cif |
126359 | 2014-11-06 | cif/ Updating files of 7218267, 7218268 Original log message: Adding full bibliography for 7218267--7218268.cif. |
7218268.cif |
124289 | 2014-09-27 | cif/ Adding structures of 7218267, 7218268 via cif-deposit CGI script. |
7218268.cif |
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Users of the data should acknowledge the original authors of the
structural data.