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Information card for entry 7116013
Preview
Coordinates | 7116013.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H16 N2 O2 S |
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Calculated formula | C20 H16 N2 O2 S |
SMILES | S(=O)(=O)(Nc1cccc2ccc3cccnc3c12)c1ccc(cc1)C |
Title of publication | New six- and seven-membered ring pyrrole-pyridine hydrogen bond systems undergoing excited-state intramolecular proton transfer |
Authors of publication | Zhiyun Zhang; Yen-Hao Hsu; Yi-An Chen; Chi-Lin Chen; Tzu-Chieh Lin; Jiun-Yi Shen; Pi-Tai Chou |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 15026 |
a | 7.2225 ± 0.0005 Å |
b | 8.1395 ± 0.0006 Å |
c | 27.359 ± 0.002 Å |
α | 90° |
β | 91.373 ± 0.002° |
γ | 90° |
Cell volume | 1607.9 ± 0.2 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0541 |
Residual factor for significantly intense reflections | 0.0445 |
Weighted residual factors for significantly intense reflections | 0.1089 |
Weighted residual factors for all reflections included in the refinement | 0.1141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
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/7116013.html
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