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Information card for entry 1513691
Preview
Coordinates | 1513691.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H32 S2 |
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Calculated formula | C42 H32 S2 |
SMILES | Cc1cc(C)c(c(c1)C)c1c2c(c3c1cc1c4sc5c(c4c(c1c3)c1c(C)cc(cc1C)C)cccc5)sc1c2cccc1 |
Title of publication | Synthesis and Properties of Fully-Conjugated Indacenedithiophenes. |
Authors of publication | Young, Brian S; Chase, Daniel T; Marshall, Jonathan L; Vonnegut, Chris L; Zakharov, Lev N; Haley, Michael M |
Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 3 |
Pages of publication | 1008 - 1014 |
a | 13.689 ± 0.002 Å |
b | 7.3177 ± 0.0012 Å |
c | 17.167 ± 0.003 Å |
α | 90° |
β | 112.808 ± 0.003° |
γ | 90° |
Cell volume | 1585.2 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.073 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.1135 |
Weighted residual factors for all reflections included in the refinement | 0.1261 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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