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Information card for entry 7231822
Preview
Coordinates | 7231822.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | '3-Diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4H-1λ^6^ ,2-thiazete-4-carbonitrile' |
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Formula | C14 H17 N3 O3 S |
Calculated formula | C14 H17 N3 O3 S |
Title of publication | A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC) |
Authors of publication | Gionda, Andrea; Macetti, Giovanni; Loconte, Laura; Rizzato, Silvia; Orlando, Ahmed M.; Gatti, Carlo; Lo Presti, Leonardo |
Journal of publication | RSC Advances |
Year of publication | 2018 |
Journal volume | 8 |
Journal issue | 67 |
Pages of publication | 38445 |
a | 8.5912 ± 0.0001 Å |
b | 13.315 ± 0.0002 Å |
c | 13.1382 ± 0.0002 Å |
α | 90° |
β | 94.8947 ± 0.0007° |
γ | 90° |
Cell volume | 1497.42 ± 0.04 Å3 |
Cell temperature | 220 ± 2 K |
Ambient diffraction temperature | 220 ± 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 | 0.0473 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.1 |
Weighted residual factors for all reflections included in the refinement | 0.1072 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
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/7231822.html
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