Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4111027
Preview
| Coordinates | 4111027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C34 H32 O6 |
|---|---|
| Calculated formula | C34 H32 O6 |
| SMILES | O1c2cc3cccc(O)c3cc2C(OC)(c2cc3c(O)cccc3cc12)c1ccccc1.O=C(C)C.O=C(C)C |
| Title of publication | An Organic White Light-Emitting Fluorophore |
| Authors of publication | Youjun Yang; Mark Lowry; Corin M. Schowalter; Sayo O. Fakayode; Jorge O. Escobedo; Xiangyang Xu; Huating Zhang; Timothy J. Jensen; Frank R. Fronczek; Isiah M. Warner; Robert M. Strongin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 14081 - 14092 |
| a | 14.395 ± 0.003 Å |
| b | 8.6291 ± 0.0015 Å |
| c | 23.881 ± 0.005 Å |
| α | 90° |
| β | 102.115 ± 0.007° |
| γ | 90° |
| Cell volume | 2900.3 ± 1 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4111027.cif |
| 178881 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10. |
4111027.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111027.cif |
| 60550 | 2012-06-15 | cif/ Adding structures of 4111027 via cif-deposit CGI script. |
4111027.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.