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Information card for entry 7218971
Preview
| Coordinates | 7218971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 F N3 O2 |
|---|---|
| Calculated formula | C14 H8 F N3 O2 |
| SMILES | O=N(=O)c1cc(/N=C/c2ccc(cc2)C#N)ccc1F |
| Title of publication | IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons |
| Authors of publication | Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1273 |
| a | 7.82 ± 0.005 Å |
| b | 24.093 ± 0.013 Å |
| c | 7.286 ± 0.004 Å |
| α | 90° |
| β | 117.167 ± 0.006° |
| γ | 90° |
| Cell volume | 1221.3 ± 1.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180520 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89. |
7218971.cif |
| 133205 | 2015-03-06 | cif/ Updating files of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 Original log message: Adding full bibliography for 7218966--7218974.cif. |
7218971.cif |
| 128034 | 2014-12-02 | cif/ Adding structures of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 via cif-deposit CGI script. |
7218971.cif |
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Users of the data should acknowledge the original authors of the
structural data.