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Information card for entry 4102731
Preview
| Coordinates | 4102731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H30 F12 N4 P2 |
|---|---|
| Calculated formula | C26 H30 F12 N4 P2 |
| SMILES | C1CC[n+]2c(c3cc(cc[n+]13)/C=C/c1ccc(cc1)N(C)C)cc(cc2)C.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Diquat Derivatives: Highly Active, Two-Dimensional Nonlinear Optical Chromophores with Potential Redox Switchability |
| Authors of publication | Benjamin J. Coe; John Fielden; Simon P. Foxon; James A. Harris; Madeleine Helliwell; Bruce S. Brunschwig; Inge Asselberghs; Koen Clays; Javier Garín; Jesús Orduna |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10498 - 10512 |
| a | 8.11 ± 0.008 Å |
| b | 23.628 ± 0.01 Å |
| c | 15.194 ± 0.007 Å |
| α | 90° |
| β | 99.38 ± 0.05° |
| γ | 90° |
| Cell volume | 2873 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1044 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.82 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102731.cif |
| 178773 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27. |
4102731.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102731.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102731.cif |
| 25648 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102731 via cif-deposit CGI script. |
4102731.cif |
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