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Information card for entry 1502733
Preview
| Coordinates | 1502733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38.5 H38.75 F12 N3.25 O0.5 P2 |
|---|---|
| Calculated formula | C38.5 H38.75 F12 N3.25 O0.5 P2 |
| SMILES | N(c1ccccc1)(c1ccccc1)c1ccc(cc1)/C=C/C=C/c1cc2[n+](cc1)CCC[n+]1c2cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.N#CC |
| Title of publication | Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents. |
| Authors of publication | Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 45 |
| Pages of publication | 12028 - 12041 |
| a | 8.0652 ± 0.0019 Å |
| b | 13.81 ± 0.003 Å |
| c | 20.684 ± 0.005 Å |
| α | 106.539 ± 0.004° |
| β | 99.424 ± 0.004° |
| γ | 96.092 ± 0.004° |
| Cell volume | 2150.1 ± 0.9 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 | 0.169 |
| Residual factor for significantly intense reflections | 0.0958 |
| Weighted residual factors for significantly intense reflections | 0.2297 |
| Weighted residual factors for all reflections included in the refinement | 0.2637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1502733.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502733.cif |
| 36681 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502732, 1502733 via cif-deposit CGI script. |
1502733.cif |
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Users of the data should acknowledge the original authors of the
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