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Information card for entry 7224991
Preview
Coordinates | 7224991.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H13 N5 S3 |
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Calculated formula | C14 H13 N5 S3 |
SMILES | C1(=C(C#N)C#N)N(C(=C(S1)SCCC#N)SCCC#N)CC |
Title of publication | A sulfur-rich π-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt |
Authors of publication | Le Gal, Yann; Rajkumar, Mangaiyarkarasi; Vacher, Antoine; Dorcet, Vincent; Roisnel, Thierry; Fourmigué, Marc; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 21 |
Pages of publication | 3925 |
a | 9.9664 ± 0.0007 Å |
b | 9.6751 ± 0.0006 Å |
c | 16.8053 ± 0.0013 Å |
α | 90° |
β | 99.922 ± 0.005° |
γ | 90° |
Cell volume | 1596.2 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0527 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7224991.html
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