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Information card for entry 7117341
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Coordinates | 7117341.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ROY |
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Chemical name | 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile |
Formula | C12 H9 N3 O2 S |
Calculated formula | C12 H9 N3 O2 S |
SMILES | s1c(cc(c1Nc1ccccc1N(=O)=O)C#N)C |
Title of publication | Reversible piezochromism in a molecular wine-rack |
Authors of publication | Elena L. Harty; Alex R. Ha; Mark R. Warren; Amber L. Thompson; David R. Allan; Andrew L. Goodwin; Nicholas P. Funnell |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 10608 |
a | 8.0755 ± 0.0016 Å |
b | 14.874 ± 0.003 Å |
c | 8.4734 ± 0.0017 Å |
α | 90° |
β | 89.76 ± 0.03° |
γ | 90° |
Cell volume | 1017.8 ± 0.4 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Ambient diffracton pressure | 1.89 kPa |
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 | 0.1551 |
Residual factor for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections | 0.2193 |
Weighted residual factors for significantly intense reflections | 0.181 |
Weighted residual factors for all reflections included in the refinement | 0.2159 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9791 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7117341.html
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Users of the data should acknowledge the original authors of the
structural data.