Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123271
Preview
| Coordinates | 4123271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H55 N2 O Si |
|---|---|
| Calculated formula | C49 H55 N2 O Si |
| SMILES | C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)c1ccc(/C=N/C2CC(C)(C)[N](C(C)(C)C2)=O)cc1 |
| Title of publication | Pentacene Appended to a TEMPO Stable Free Radical: The Effect of Magnetic Exchange Coupling on Photoexcited Pentacene. |
| Authors of publication | Chernick, Erin T.; Casillas, Rubén; Zirzlmeier, Johannes; Gardner, Daniel M.; Gruber, Marco; Kropp, Henning; Meyer, Karsten; Wasielewski, Michael R.; Guldi, Dirk M.; Tykwinski, Rik R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 857 - 863 |
| a | 20.8238 ± 0.0005 Å |
| b | 9.89673 ± 0.00015 Å |
| c | 24.1698 ± 0.0006 Å |
| α | 90° |
| β | 112.597 ± 0.003° |
| γ | 90° |
| Cell volume | 4598.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 0.14 K |
| Ambient diffraction temperature | 173 ± 0.14 K |
| Number of distinct elements | 5 |
| 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1888 |
| Weighted residual factors for all reflections included in the refinement | 0.203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179034 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123271.cif |
| 130632 | 2015-02-04 | cif/ Updating files of 4123270, 4123271 Original log message: Adding full bibliography for 4123270--4123271.cif. |
4123271.cif |
| 129850 | 2015-01-17 | cif/ Adding structures of 4123271 via cif-deposit CGI script. |
4123271.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.