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Information card for entry 4035153
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Coordinates | 4035153.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H12 Cl N O2 |
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Calculated formula | C11 H12 Cl N O2 |
Title of publication | Barriers to Rotation in ortho-Substituted Tertiary Aromatic Amides: Effect of Chloro-Substitution on Resonance and Distortion. |
Authors of publication | Bisz, Elwira; Piontek, Aleksandara; Dziuk, Błażej; Szostak, Roman; Szostak, Michal |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 6 |
Pages of publication | 3159 - 3163 |
a | 9.9808 ± 0.0003 Å |
b | 9.9808 ± 0.0003 Å |
c | 9.5853 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 826.93 ± 0.04 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 144 |
Hermann-Mauguin space group symbol | P 31 |
Hall space group symbol | P 31 |
Residual factor for all reflections | 0.0303 |
Residual factor for significantly intense reflections | 0.0281 |
Weighted residual factors for significantly intense reflections | 0.067 |
Weighted residual factors for all reflections included in the refinement | 0.0678 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4035153.html
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Users of the data should acknowledge the original authors of the
structural data.