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Information card for entry 2234041
Preview
| Coordinates | 2234041.cif |
|---|---|
| Structure factors | 2234041.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrate |
|---|---|
| Formula | C22 H17 F4 N O6 S |
| Calculated formula | C22 H17 F4 N O6 S |
| SMILES | c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1cc(ccc1)F)C.O.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | 9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrate |
| Authors of publication | Trzybiński, Damian; Ożóg, Agnieszka; Krzymiński, Karol; Błażejowski, Jerzy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o625 - o626 |
| a | 9.5144 ± 0.001 Å |
| b | 11.5654 ± 0.0011 Å |
| c | 11.968 ± 0.0012 Å |
| α | 109.975 ± 0.009° |
| β | 97.838 ± 0.008° |
| γ | 113.197 ± 0.009° |
| Cell volume | 1080.2 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1262 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.806 |
| 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. |
2234041.cif 2234041.hkl |
| 201979 | 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. |
2234041.cif 2234041.hkl |
| 181262 | 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 2/23/40. |
2234041.cif 2234041.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. |
2234041.cif 2234041.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234041.cif 2234041.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. | 2234041.cif 2234041.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234041.cif 2234041.hkl |
| 51307 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234041 via cif-deposit CGI script. |
2234041.cif |
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Users of the data should acknowledge the original authors of the
structural data.