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Information card for entry 7118803
Preview
| Coordinates | 7118803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-methoxy-9-phenyl-3H-xanthen-3-one, HBr complex |
|---|---|
| Formula | C19 H13 Br O3 |
| Calculated formula | C19 H13 Br O3 |
| SMILES | c12[o+]c3cc(ccc3c(c2ccc(c1)O)c1ccccc1)O.[Br-] |
| Title of publication | A laterally π-expanded fluorone dye as an efficient near infrared fluorophore. |
| Authors of publication | Sezukuri, Kyohei; Suzuki, Mitsuharu; Hayashi, Hironobu; Kuzuhara, Daiki; Aratani, Naoki; Yamada, Hiroko |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 27 |
| Pages of publication | 4872 - 4875 |
| a | 6.4553 ± 0.0014 Å |
| b | 15.35 ± 0.003 Å |
| c | 15.588 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1544.6 ± 0.5 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118803.cif |
| 181553 | 2016-04-05 | cif/ Updating files of 7118802, 7118803, 7118804 Original log message: Adding full bibliography for 7118802--7118804.cif. |
7118803.cif |
| 176986 | 2016-02-26 | cif/ Adding structures of 7118802, 7118803, 7118804 via cif-deposit CGI script. |
7118803.cif |
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Users of the data should acknowledge the original authors of the
structural data.