Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117827
Preview
Coordinates | 4117827.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C76 H54 Au B0 Cl0 F0 O8 P2 S0 |
---|---|
Calculated formula | C76 H54 Au O8 P2 |
SMILES | c12c3cc(OC)cc(c3c3cccc4c5c6c(ccc5)c5c(OC)cc(OC)cc5c([P]1([Au][P]1(c5c7cc(cc(c7c7cccc8c9cccc%10c%11c(OC)cc(OC)cc%11c1c(c5c78)c9%10)OC)OC)c1ccccc1)c1ccccc1)c6c2c34)OC |
Title of publication | Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons |
Authors of publication | Pierre-Antoine Bouit; Aude Escande; Rózsa Szücs; Dénes Szieberth; Christophe Lescop; László Nyulászi; Muriel Hissler; Régis Réau |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 6524 - 6527 |
a | 12.7622 ± 0.0011 Å |
b | 13.2528 ± 0.001 Å |
c | 14.1164 ± 0.001 Å |
α | 87.397 ± 0.004° |
β | 79.573 ± 0.004° |
γ | 61.235 ± 0.004° |
Cell volume | 2056 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0376 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for significantly intense reflections | 0.0941 |
Weighted residual factors for all reflections included in the refinement | 0.0963 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71069 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/4117827.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.