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Information card for entry 7212318
Preview
| Coordinates | 7212318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H23 N O3 S |
|---|---|
| Calculated formula | C28 H23 N O3 S |
| SMILES | c1(ccc2c3c4c(ccc13)cccc4cc2)S(=O)(=O)[O-].c1c(ccc2ccccc12)[C@@H](C)[NH3+] |
| Title of publication | Control of solid-state chiral optical properties of a chiral supramolecular organic fluorophore consisting of 1-pyrenesulfonic acid and chiral amine molecules |
| Authors of publication | Imai, Yoshitane; Murata, Katuzo; Nakano, Yoko; Harada, Takunori; Kinuta, Takafumi; Tajima, Nobuo; Sato, Tomohiro; Fujiki, Michiya; Kuroda, Reiko; Matsubara, Yoshio |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 1688 |
| a | 20.575 ± 0.002 Å |
| b | 5.5363 ± 0.0005 Å |
| c | 18.7917 ± 0.0019 Å |
| α | 90° |
| β | 91.676 ± 0.002° |
| γ | 90° |
| Cell volume | 2139.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212318.cif |
| 180454 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/23. |
7212318.cif |
| 92821 | 2014-01-12 | cif/ Adding structures of 7212318 via cif-deposit CGI script. |
7212318.cif |
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Users of the data should acknowledge the original authors of the
structural data.