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Information card for entry 7214076
Preview
Coordinates | 7214076.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H23 F2 N5 O2 S |
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Calculated formula | C26 H23 F2 N5 O2 S |
SMILES | S=C1N(N=C(N1/N=C/c1ccc(F)cc1)c1cc(Oc2ccccc2)c(F)cc1)CN1CCOCC1 |
Title of publication | Experimental and theoretical analysis of lp⋯π intermolecular interactions in derivatives of 1,2,4-triazoles |
Authors of publication | Shukla, Rahul; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 9 |
Pages of publication | 1702 |
a | 6.3326 ± 0.0003 Å |
b | 13.4313 ± 0.0008 Å |
c | 14.9364 ± 0.0008 Å |
α | 72.429 ± 0.002° |
β | 79.14 ± 0.002° |
γ | 89.112 ± 0.002° |
Cell volume | 1188.29 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0748 |
Residual factor for significantly intense reflections | 0.0636 |
Weighted residual factors for significantly intense reflections | 0.1325 |
Weighted residual factors for all reflections included in the refinement | 0.1383 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
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/7214076.html
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Users of the data should acknowledge the original authors of the
structural data.