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Information card for entry 1502476
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Coordinates | 1502476.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2,2'-[(2,5-dimethoxy-1,4-phenylene)bis(methylene)]bis(3-bromo-5-hexylthiophene) |
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Formula | C30 H40 Br2 O2 S2 |
Calculated formula | C30 H40 Br2 O2 S2 |
SMILES | Brc1c(sc(CCCCCC)c1)Cc1c(OC)cc(c(OC)c1)Cc1sc(cc1Br)CCCCCC |
Title of publication | Synthesis of isomerically pure anti-anthradithiophene derivatives. |
Authors of publication | Tylleman, Benoît; Vande Velde, Christophe M. L.; Balandier, Jean-Yves; Stas, Sara; Sergeyev, Sergey; Geerts, Yves Henri |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 19 |
Pages of publication | 5208 - 5211 |
a | 4.665 ± 0.002 Å |
b | 7.757 ± 0.004 Å |
c | 20.266 ± 0.008 Å |
α | 96.79 ± 0.01° |
β | 94 ± 0.01° |
γ | 92 ± 0.01° |
Cell volume | 725.7 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1122 |
Residual factor for significantly intense reflections | 0.0926 |
Weighted residual factors for significantly intense reflections | 0.2385 |
Weighted residual factors for all reflections included in the refinement | 0.2471 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.295 |
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/1502476.html
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