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Information card for entry 2237267
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| Coordinates | 2237267.cif |
|---|---|
| Structure factors | 2237267.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3-Chloro-4-fluoroanilinium picrate |
|---|---|
| Chemical name | 3-Chloro-4-fluoroanilinium 2,4,6-trinitrophenolate |
| Formula | C12 H8 Cl F N4 O7 |
| Calculated formula | C12 H8 Cl F N4 O7 |
| SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.Clc1cc([NH3+])ccc1F |
| Title of publication | 3-Chloro-4-fluoroanilinium picrate |
| Authors of publication | Sarojini, Balladka K.; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o240 |
| a | 4.4054 ± 0.0002 Å |
| b | 11.9881 ± 0.0005 Å |
| c | 13.701 ± 0.0005 Å |
| α | 90.057 ± 0.001° |
| β | 91.803 ± 0.001° |
| γ | 97.743 ± 0.001° |
| Cell volume | 716.62 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237267.cif 2237267.hkl |
| 181294 | 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 2/23/72. |
2237267.cif 2237267.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. |
2237267.cif 2237267.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. | 2237267.cif 2237267.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237267.cif 2237267.hkl |
| 75265 | 2013-03-09 | cif/ Adding structures of 2237267 via cif-deposit CGI script. |
2237267.cif |
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Users of the data should acknowledge the original authors of the
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