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Information card for entry 4503905
Preview
| Coordinates | 4503905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H17 F3 O7 S |
|---|---|
| Calculated formula | C18 H17 F3 O7 S |
| SMILES | O(c1cc(OC)c2c(OC)ccc3ccc(OC)c1[c+]23)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | The First Electronically Stabilized Phenalenyl Radical: Effect of Substituents on Solution Chemistry and Solid-State Structure |
| Authors of publication | Beer, Leanne; Mandal, Swadhin K.; Reed, Robert W.; Oakley, Richard T.; Tham, Fook S.; Donnadieu, Bruno; Haddon, Robert C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 802 |
| a | 6.8912 ± 0.0011 Å |
| b | 12.0507 ± 0.0018 Å |
| c | 21.879 ± 0.003 Å |
| α | 90° |
| β | 90.762 ± 0.002° |
| γ | 90° |
| Cell volume | 1816.8 ± 0.5 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503905.cif |
| 201982 | 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. |
4503905.cif |
| 179574 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39. |
4503905.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503905.cif |
| 44804 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503905 via cif-deposit CGI script. |
4503905.cif |
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Users of the data should acknowledge the original authors of the
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