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Information card for entry 2229877
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| Coordinates | 2229877.cif |
|---|---|
| Structure factors | 2229877.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Fluoro-4-nitrophenyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C13 H10 F N O5 S |
| Calculated formula | C13 H10 F N O5 S |
| SMILES | S(=O)(=O)(Oc1cc(F)c(N(=O)=O)cc1)c1ccc(cc1)C |
| Title of publication | 3-Fluoro-4-nitrophenyl 4-methylbenzenesulfonate |
| Authors of publication | Ang, Wei; Luo, You-Fu; Deng, Yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o750 |
| a | 14.2596 ± 0.0005 Å |
| b | 11.48 ± 0.0003 Å |
| c | 8.3602 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1368.57 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229877.cif 2229877.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229877.cif 2229877.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229877.cif 2229877.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229877.cif 2229877.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229877.cif 2229877.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229877.cif 2229877.hkl |
| 19356 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229877 via cif-deposit CGI script. |
2229877.cif |
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Users of the data should acknowledge the original authors of the
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