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Information card for entry 1507223
Preview
| Coordinates | 1507223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H24 F12 N2 O2 P2 |
|---|---|
| Calculated formula | C20 H24 F12 N2 O2 P2 |
| SMILES | [n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O(c1c(OC)cccc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption |
| Authors of publication | Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2003 |
| Journal volume | 107 |
| Journal issue | 35 |
| Pages of publication | 9261 |
| a | 7.3945 ± 0.0001 Å |
| b | 11.5399 ± 0.0002 Å |
| c | 30.4358 ± 0.0004 Å |
| α | 90° |
| β | 94.7525 ± 0.0006° |
| γ | 90° |
| Cell volume | 2588.21 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.143 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1983 |
| Weighted residual factors for all reflections included in the refinement | 0.2277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.874 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507223.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507223.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507223.cif |
| 53755 | 2012-04-20 | cif/ Adding structures of 1507223 via cif-deposit CGI script. |
1507223.cif |
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Users of the data should acknowledge the original authors of the
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