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Information card for entry 4102734
Preview
| Coordinates | 4102734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H34 F12 N4 P2 |
|---|---|
| Calculated formula | C30 H34 F12 N4 P2 |
| SMILES | C1CC[n+]2c(c3cc(cc[n+]13)/C=C/c1cc3c4c(c1)CCCN4CCC3)cc(cc2)C.C(#N)C.[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 | 7.886 ± 0.001 Å |
| b | 8.897 ± 0.001 Å |
| c | 25.061 ± 0.003 Å |
| α | 84.486 ± 0.011° |
| β | 86.213 ± 0.011° |
| γ | 65.61 ± 0.016° |
| Cell volume | 1593.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.151 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.785 |
| Diffraction radiation wavelength | 0.71069 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. |
4102734.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. |
4102734.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102734.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102734.cif |
| 25651 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102734 via cif-deposit CGI script. |
4102734.cif |
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