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Information card for entry 2233001
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| Coordinates | 2233001.cif |
|---|---|
| Structure factors | 2233001.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 9-(2,5-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate |
|---|---|
| Formula | C24 H20 F3 N O5 S |
| Calculated formula | C24 H20 F3 N O5 S |
| SMILES | c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1c(ccc(c1)C)C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | 9-(2,5-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate |
| Authors of publication | Trzybiński, Damian; Krzymiński, Karol; Błażejowski, Jerzy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3205 - o3206 |
| a | 12.3604 ± 0.0017 Å |
| b | 17.341 ± 0.003 Å |
| c | 21.101 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4522.8 ± 1.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.137 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1484 |
| Weighted residual factors for all reflections included in the refinement | 0.1845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
2233001.cif 2233001.hkl |
| 181252 | 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 2/23/30. |
2233001.cif 2233001.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. |
2233001.cif 2233001.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233001.cif 2233001.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. | 2233001.cif 2233001.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233001.cif 2233001.hkl |
| 31894 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233001 via cif-deposit CGI script. |
2233001.cif |
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Users of the data should acknowledge the original authors of the
structural data.