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Information card for entry 4507494
Preview
Coordinates | 4507494.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H20 N2 S |
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Calculated formula | C24 H20 N2 S |
SMILES | S(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)C)cc1)c1ccccc1 |
Title of publication | Unusual Twisting and Bending of Phenyltriene with Methylthiolated Biphenyl Sulfane Group in the Crystalline State |
Authors of publication | Seo, Ji-Youn; Jazbinsek, Mojca; Choi, Eun-Young; Lee, Seung-Heon; Yun, Hoseop; Kim, Jong-Taek; Lee, Yoon Sup; Kwon, O-Pil |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 3 |
Pages of publication | 1014 |
a | 5.7277 ± 0.0003 Å |
b | 43.616 ± 0.002 Å |
c | 8.0965 ± 0.0005 Å |
α | 90° |
β | 91.1839 ± 0.0017° |
γ | 90° |
Cell volume | 2022.23 ± 0.19 Å3 |
Cell temperature | 290 ± 1 K |
Ambient diffraction temperature | 290 ± 1 K |
Number of distinct elements | 4 |
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 | 0.1204 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.1426 |
Weighted residual factors for all reflections included in the refinement | 0.1814 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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