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Information card for entry 7213993
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Coordinates | 7213993.cif |
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Original paper (by DOI) | HTML |
Common name | DimethylthiopheneDTE |
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Chemical name | 1,2-Bis(2,5-dimethylthiophen-3-yl) perfluorocyclopentene |
Formula | C17 H14 F6 S2 |
Calculated formula | C17 H14 F6 S2 |
SMILES | C1(=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c1)C)c1c(C)sc(c1)C |
Title of publication | High-pressure crystallographic and spectroscopic studies on two molecular dithienylethene switches |
Authors of publication | Woodall, Christopher H.; Brayshaw, Simon K.; Schiffers, Stefanie; Allan, David R.; Parsons, Simon; Valiente, Rafael; Raithby, Paul R. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 11 |
Pages of publication | 2119 |
a | 10.4886 ± 0.001 Å |
b | 16.3135 ± 0.0016 Å |
c | 15.5602 ± 0.0096 Å |
α | 90° |
β | 99.0816 ± 0.0016° |
γ | 90° |
Cell volume | 2629.1 ± 1.7 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 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 | 0.085 |
Residual factor for significantly intense reflections | 0.0689 |
Weighted residual factors for significantly intense reflections | 0.1714 |
Weighted residual factors for all reflections included in the refinement | 0.1851 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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