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Information card for entry 1518514
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Coordinates | 1518514.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TriboII |
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Formula | C25 H18 N2 O2 |
Calculated formula | C25 H18 N2 O2 |
SMILES | C1(=O)C(=C2CCCC2)C(C(=C(C#N)C#N)O1)=C(c1ccccc1)c1ccccc1 |
Title of publication | A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one. |
Authors of publication | Asiri, Abdullah M.; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Kendrick, John; Leusen, Frank Jj; Montis, Riccardo |
Journal of publication | Chemistry Central journal |
Year of publication | 2014 |
Journal volume | 8 |
Journal issue | 1 |
Pages of publication | 70 |
a | 14.384 ± 0.0001 Å |
b | 8.214 ± 0.0005 Å |
c | 17.365 ± 0.0009 Å |
α | 90° |
β | 105.53 ± 0.003° |
γ | 90° |
Cell volume | 1976.77 ± 0.16 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0804 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1482 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.491 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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