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Information card for entry 1504837
Preview
| Coordinates | 1504837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H44 Cl N6 Na O5 |
|---|---|
| Calculated formula | C37.5 H39.5 Cl N6 Na O5 |
| SMILES | [Na+].O.N#CC1C(=C\C=C2\C(=C(CC(C2)C(C)(C)C)\C=C\C2=C(\C(=C(C#N)\C#N)OC2(C)C)C#N)Cl)\C(OC=1C(=C=[N-])C#N)(C)C.O.O |
| Title of publication | Stable near-infrared anionic polymethine dyes: structure, photophysical, and redox properties. |
| Authors of publication | Bouit, Pierre-Antoine; Di Piazza, Emmanuel; Rigaut, Stéphane; Le Guennic, Boris; Aronica, Christophe; Toupet, Loïc; Andraud, Chantal; Maury, Olivier |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 19 |
| Pages of publication | 4159 - 4162 |
| a | 10.986 ± 0.005 Å |
| b | 12.668 ± 0.005 Å |
| c | 14.858 ± 0.005 Å |
| α | 104.097 ± 0.005° |
| β | 106.481 ± 0.005° |
| γ | 98.75 ± 0.005° |
| Cell volume | 1867.9 ± 1.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.1354 |
| Residual factor for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections | 0.1025 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1432 |
| Diffraction radiation wavelength | 0.71069 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. |
1504837.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504837.cif |
| 42404 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504836, 1504837 via cif-deposit CGI script. |
1504837.cif |
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Users of the data should acknowledge the original authors of the
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