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Information card for entry 4512116
Preview
| Coordinates | 4512116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H19 F N4 O2 S |
|---|---|
| Calculated formula | C27 H19 F N4 O2 S |
| SMILES | C(=N/N1C(=NNC1=S)c1ccc(F)c(Oc2ccccc2)c1)/c1cccc(Oc2ccccc2)c1 |
| Title of publication | Computational Study of the Formation of Short Centrosymmetric N–H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles |
| Authors of publication | Dey, Dhananjay; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5881 |
| a | 9.7483 ± 0.0004 Å |
| b | 10.2085 ± 0.0004 Å |
| c | 12.235 ± 0.0004 Å |
| α | 94.986 ± 0.002° |
| β | 99.205 ± 0.002° |
| γ | 99.983 ± 0.002° |
| Cell volume | 1175.44 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0875 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4512116.cif |
| 179668 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512116.cif |
| 126853 | 2014-11-11 | cif/ Updating files of 4512114, 4512115, 4512116 Original log message: Adding full bibliography for 4512114--4512116.cif. |
4512116.cif |
| 125142 | 2014-10-09 | cif/ Adding structures of 4512116 via cif-deposit CGI script. |
4512116.cif |
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Users of the data should acknowledge the original authors of the
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