Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242945
Preview
| Coordinates | 2242945.cif |
|---|---|
| Structure factors | 2242945.hkl |
| Original IUCr paper | HTML |
| Common name | 1,3-diphenyl-6-mesitylfulvene |
|---|---|
| Chemical name | {3-[(2,4,6-Trimethylphenyl)methylidene]-4-phenylcyclopenta-1,4-dien-1-yl}benzene |
| Formula | C27 H24 |
| Calculated formula | C27 H24 |
| SMILES | C1(=CC(=C/C1=C\c1c(cc(cc1C)C)C)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of a series of 6-aryl-1,3-diphenylfulvenes |
| Authors of publication | Peloquin, Andrew J.; Adas, Sonya K.; Iacono, Scott T.; Balaich, Gary J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 838 - 842 |
| a | 30.031 ± 0.006 Å |
| b | 5.6147 ± 0.0012 Å |
| c | 23.494 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3961.4 ± 1.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215394 (current) | 2019-05-22 | cif/ hkl/ Adding structures of 2242943, 2242944, 2242945, 2242946 via cif-deposit CGI script. |
2242945.cif 2242945.hkl |
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.