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Information card for entry 7218973
Preview
| Coordinates | 7218973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H16 F4 N2 O4 |
|---|---|
| Calculated formula | C24 H16 F4 N2 O4 |
| SMILES | n1ccc(cc1)c1ccncc1.OC(=O)c1c(c(ccc1)F)F.Fc1c(cccc1F)C(=O)O |
| 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 | 6.916 ± 0.004 Å |
| b | 6.922 ± 0.004 Å |
| c | 11.215 ± 0.008 Å |
| α | 88.869 ± 0.017° |
| β | 88.15 ± 0.02° |
| γ | 72.09 ± 0.02° |
| Cell volume | 510.6 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1458 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
7218973.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. |
7218973.cif |
| 128034 | 2014-12-02 | cif/ Adding structures of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 via cif-deposit CGI script. |
7218973.cif |
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Users of the data should acknowledge the original authors of the
structural data.