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Information card for entry 2237640
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| Coordinates | 2237640.cif |
|---|---|
| Structure factors | 2237640.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-[2-(1,3-Dithiolan-2-ylidene)hydrazinylidene](3-fluorophenyl)methyl 3-fluorobenzoate |
|---|---|
| Formula | C17 H12 F2 N2 O2 S2 |
| Calculated formula | C17 H12 F2 N2 O2 S2 |
| SMILES | S1C(SCC1)=N/N=C(OC(=O)c1cc(F)ccc1)/c1cc(F)ccc1 |
| Title of publication | (<i>E</i>)-[2-(1,3-Dithiolan-2-ylidene)hydrazinylidene](3-fluorophenyl)methyl 3-fluorobenzoate |
| Authors of publication | Yin, Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o571 |
| a | 9.124 ± 0.004 Å |
| b | 9.757 ± 0.004 Å |
| c | 10.738 ± 0.004 Å |
| α | 104.592 ± 0.003° |
| β | 110.326 ± 0.005° |
| γ | 101.194 ± 0.004° |
| Cell volume | 824.7 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237640.cif 2237640.hkl |
| 181298 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76. |
2237640.cif 2237640.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237640.cif 2237640.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237640.cif 2237640.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237640.cif 2237640.hkl |
| 85380 | 2013-05-07 | cif/ Adding structures of 2237640 via cif-deposit CGI script. |
2237640.cif |
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Users of the data should acknowledge the original authors of the
structural data.