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Information card for entry 1546985
Preview
| Coordinates | 1546985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H29 Cl N2 O6 |
|---|---|
| Calculated formula | C35 H29 Cl N2 O6 |
| SMILES | Cl(=O)(=O)(=O)[O-].O(c1ccc2[N+](=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2c1)cc(OC)cc3)C |
| Title of publication | Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles |
| Authors of publication | Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 28 |
| Pages of publication | 15049 |
| a | 15.576 ± 0.004 Å |
| b | 13.62 ± 0.003 Å |
| c | 30.334 ± 0.008 Å |
| α | 90° |
| β | 92.976 ± 0.006° |
| γ | 90° |
| Cell volume | 6427 ± 3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546985.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1546985.cif |
| 200476 | 2017-09-11 | cif/ Adding structures of 1546983, 1546984, 1546985 via cif-deposit CGI script. |
1546985.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.