Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501738
Preview
Coordinates | 1501738.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bainthrone |
---|---|
Chemical name | 9,9'-bi-9(10H)-anthracenylidene-10,1'-dione |
Formula | C28 H16 O2 |
Calculated formula | C28 H16 O2 |
SMILES | O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2 |
Title of publication | On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. |
Authors of publication | Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2011 |
Journal volume | 115 |
Journal issue | 30 |
Pages of publication | 8563 - 8570 |
a | 10.1199 ± 0.0015 Å |
b | 8.2949 ± 0.0012 Å |
c | 11.6257 ± 0.0017 Å |
α | 90° |
β | 109.455 ± 0.002° |
γ | 90° |
Cell volume | 920.2 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0443 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.1003 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1501738.html
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.