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Information card for entry 4036916
Preview
Coordinates | 4036916.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H25 I N2 O S |
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Calculated formula | C27 H25 I N2 O S |
SMILES | [I-].S1c2ccccc2N(/C1=C(\c1[n+](c2c(cc1)cccc2)C)Cc1ccc(OC)cc1)C |
Title of publication | Nonplanar Monocyanines: Meso-Substituted Thiazole Orange with High Photostability and Their Synthetic Strategy as well as a Cell Association Study. |
Authors of publication | Guan, Li; Li, Anyang; Song, Yinyin; Yan, Mengqi; Gao, Dengfeng; Zhang, Xianghan; Li, Bin; Wang, Lanying |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 15 |
Pages of publication | 6303 - 6313 |
a | 10.4816 ± 0.0019 Å |
b | 10.7583 ± 0.0019 Å |
c | 11.772 ± 0.002 Å |
α | 76.108 ± 0.003° |
β | 80.965 ± 0.003° |
γ | 79.204 ± 0.003° |
Cell volume | 1257.1 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0719 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1559 |
Weighted residual factors for all reflections included in the refinement | 0.1733 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
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/4036916.html
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Users of the data should acknowledge the original authors of the
structural data.