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Information card for entry 4117693
Preview
| Coordinates | 4117693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H22 Cl N O4 |
|---|---|
| Calculated formula | C23 H22 Cl N O4 |
| SMILES | Cl(=O)(=O)(=O)[O-].[n+]1(c2c(cccc2)c(c2c1cccc2)c1c(cc(cc1C)C)C)C |
| Title of publication | Determination of the Structural Features of a Long-Lived Electron-Transfer State of 9-Mesityl-10-methylacridinium Ion |
| Authors of publication | Manabu Hoshino; Hidehiro Uekusa; Ayana Tomita; Shin-ya Koshihara; Tokushi Sato; Shunsuke Nozawa; Shin-ichi Adachi; Kei Ohkubo; Hiroaki Kotani; Shunichi Fukuzumi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 4569 - 4572 |
| a | 11.878 ± 0.0001 Å |
| b | 14.057 ± 0.0001 Å |
| c | 12.295 ± 0.0001 Å |
| α | 90° |
| β | 104.267 ± 0.0003° |
| γ | 90° |
| Cell volume | 1989.57 ± 0.03 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4117693.cif |
| 178947 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76. |
4117693.cif |
| 74814 | 2013-03-03 | cif/ Adding structures of 4117693 via cif-deposit CGI script. |
4117693.cif |
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Users of the data should acknowledge the original authors of the
structural data.