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Information card for entry 7234588
Preview
| Coordinates | 7234588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | BTImP |
|---|---|
| Formula | C39 H33 N3 O4 S |
| Calculated formula | C39 H33 N3 O4 S |
| SMILES | s1c(nc2ccccc12)c1cc(OC)cc(c2nc(c(n2c2ccccc2)c2ccccc2)c2ccccc2)c1O.O1CCOCC1 |
| 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 | 9.809 ± 0.0003 Å |
| b | 12.1454 ± 0.0003 Å |
| c | 15.3153 ± 0.0004 Å |
| α | 110.622 ± 0.0015° |
| β | 90.1616 ± 0.0017° |
| γ | 109.23 ± 0.0014° |
| Cell volume | 1597.74 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| 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. |
7234588.cif |
| 219332 | 2019-10-14 | cif/ Adding structures of 7234587, 7234588 via cif-deposit CGI script. |
7234588.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.