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Information card for entry 1518237
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Coordinates | 1518237.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TTPO |
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Chemical name | 5,6,7-trithiapentacene-13-one |
Formula | C22 H10 O S3 |
Calculated formula | C22 H10 O S3 |
SMILES | O=C1c2cc3ccccc3c3c2C(SS3)=C4C(=S)c2ccccc2C=C14 |
Title of publication | A Robust, High-Temperature Organic Semiconductor |
Authors of publication | Kintigh, Jeremy T.; Hodgson, Jennifer L.; Singh, Anup; Pramanik, Chandrani; Larson, Amanda M.; Zhou, Lei; Briggs, Jonathan B.; Noll, Bruce C.; Kheirkhahi, Erfan; Pohl, Karsten; McGruer, Nicol E.; Miller, Glen P. |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2014 |
Journal volume | 118 |
Journal issue | 46 |
Pages of publication | 26955 |
a | 9.0844 ± 0.0006 Å |
b | 7.373 ± 0.0005 Å |
c | 23.5319 ± 0.0015 Å |
α | 90° |
β | 90.457 ± 0.004° |
γ | 90° |
Cell volume | 1576.1 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0629 |
Residual factor for significantly intense reflections | 0.0459 |
Weighted residual factors for significantly intense reflections | 0.1221 |
Weighted residual factors for all reflections included in the refinement | 0.1326 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1518237.html
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