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Information card for entry 1511795
Preview
Coordinates | 1511795.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H8 O2 S3 |
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Calculated formula | C14 H8 O2 S3 |
SMILES | s1cccc1C(=O)c1sc(cc1)C(=O)c1sccc1 |
Title of publication | Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules |
Authors of publication | Zhou, Weidong; Hernández-Burgos, Kenneth; Burkhardt, Stephen E.; Qian, Hualei; Abru Héctor D. |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2013 |
Journal volume | 117 |
Journal issue | 12 |
Pages of publication | 6022 |
a | 27.724 ± 0.002 Å |
b | 3.8968 ± 0.0003 Å |
c | 11.6473 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1258.31 ± 0.16 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0265 |
Residual factor for significantly intense reflections | 0.0244 |
Weighted residual factors for significantly intense reflections | 0.0616 |
Weighted residual factors for all reflections included in the refinement | 0.0629 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1511795.cif |
132052 | 2015-02-19 | cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1511784, 1511795, 1511796, 1511797. |
1511795.cif |
85716 | 2013-05-07 | cif/ Adding structures of 1511795 via cif-deposit CGI script. |
1511795.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.