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Information card for entry 7234587
Preview
| Coordinates | 7234587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | protonated BTImP |
|---|---|
| Formula | C35 H28 Cl N3 O3 S |
| Calculated formula | C35 H28 Cl N3 O3 S |
| SMILES | [Cl-].s1c(nc2c1cccc2)c1cc(OC)cc(c2[nH+]c(c(n2c2ccccc2)c2ccccc2)c2ccccc2)c1O.O |
| Title of publication | An ESIPT fluorophore with a switchable intramolecular hydrogen bond for applications in solid-state fluorochromism and white light generation |
| Authors of publication | Ken-ichi Sakai; Saki Tsuchiya; Takemitsu Kikuchi; Tomoyuki Akutagawa |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 2011 - 2016 |
| a | 7.3303 ± 0.0002 Å |
| b | 23.9278 ± 0.0007 Å |
| c | 17.5078 ± 0.0006 Å |
| α | 90° |
| β | 99.1818 ± 0.0017° |
| γ | 90° |
| Cell volume | 3031.49 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1729 |
| Residual factor for significantly intense reflections | 0.1044 |
| Weighted residual factors for significantly intense reflections | 0.2405 |
| Weighted residual factors for all reflections included in the refinement | 0.3273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234587.cif |
| 219332 | 2019-10-14 | cif/ Adding structures of 7234587, 7234588 via cif-deposit CGI script. |
7234587.cif |
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Users of the data should acknowledge the original authors of the
structural data.