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Information card for entry 4102733
Preview
| Coordinates | 4102733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H35 F12 N3 O P2 |
|---|---|
| Calculated formula | C29 H35 F12 N3 O P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12c(cc(/C=C/C=C/c3ccc(N(C)C)cc3)cc2)c2[n+](ccc(c2)C)CCC1.O=C(C)C |
| 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 | 8.3822 ± 0.0004 Å |
| b | 11.8966 ± 0.0006 Å |
| c | 16.7255 ± 0.0008 Å |
| α | 97.812 ± 0.004° |
| β | 99.103 ± 0.004° |
| γ | 104.236 ± 0.004° |
| Cell volume | 1569.42 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0758 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| 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. |
4102733.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. |
4102733.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102733.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102733.cif |
| 25650 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102733 via cif-deposit CGI script. |
4102733.cif |
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Users of the data should acknowledge the original authors of the
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