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Information card for entry 4036458
Preview
Coordinates | 4036458.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H16 N2 O2 S |
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Calculated formula | C22 H16 N2 O2 S |
SMILES | S1/C(N(c2ccccc12)CC)=C\C=C/1C(=C(C(=O)O1)C#N)c1ccccc1 |
Title of publication | D-π-A Compounds with Tunable Intramolecular Charge Transfer Achieved by Incorporation of Butenolide Nitriles as Acceptor Moieties. |
Authors of publication | Moreno-Yruela, Carlos; Garín, Javier; Orduna, Jesús; Franco, Santiago; Quintero, Estefanía; López Navarrete, Juan T; Diosdado, Beatriz E.; Villacampa, Belén; Casado, Juan; Andreu, Raquel |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 24 |
Pages of publication | 12115 - 12128 |
a | 10.0969 ± 0.0003 Å |
b | 9.8861 ± 0.0003 Å |
c | 18.7766 ± 0.0006 Å |
α | 90° |
β | 95.477 ± 0.003° |
γ | 90° |
Cell volume | 1865.7 ± 0.1 Å3 |
Cell temperature | 295 ± 1 K |
Ambient diffraction temperature | 295 ± 1 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0458 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0859 |
Weighted residual factors for all reflections included in the refinement | 0.0913 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation probe | x-ray |
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/4036458.html
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Users of the data should acknowledge the original authors of the
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