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Information card for entry 1504622
Preview
Coordinates | 1504622.cif |
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Original paper (by DOI) | HTML |
Formula | C42 H50 F8 S2 |
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Calculated formula | C42 H50 F8 S2 |
SMILES | s1c2c(c3c(sc4c(F)c(F)c(F)c(F)c34)c(c2c2c1c(F)c(F)c(F)c2F)CCCCCCCCCCCC)CCCCCCCCCCCC |
Title of publication | Highly fluorinated benzobisbenzothiophenes. |
Authors of publication | Wang, Yongfeng; Parkin, Sean R.; Gierschner, Johannes; Watson, Mark D. |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 15 |
Pages of publication | 3307 - 3310 |
a | 4.6141 ± 0.0001 Å |
b | 10.858 ± 0.0002 Å |
c | 19.0229 ± 0.0004 Å |
α | 95.796 ± 0.001° |
β | 92.501 ± 0.001° |
γ | 99.176 ± 0.001° |
Cell volume | 934.31 ± 0.03 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 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 | 0.0498 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.1165 |
Weighted residual factors for all reflections included in the refinement | 0.1216 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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. |
1504622.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504622.cif |
42230 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504618, 1504619, 1504620, 1504621, 1504622, 1504623 via cif-deposit CGI script. |
1504622.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.