Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205672
Preview
Coordinates | 7205672.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 2(1,5-bis(4-pyridyl)-1,4-pentadiene-3- one).(phloroglucinol).4(H2O) |
---|---|
Chemical name | 2(1,5-bis(4-pyridyl)-1,4-pentadiene-3-one).(phloroglucinol).4(H2O) |
Formula | C36 H38 N4 O9 |
Calculated formula | C36 H30 N4 O9 |
SMILES | O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.Oc1cc(O)cc(O)c1.O.O.O.O |
Title of publication | Solid state double [2 + 2] photochemical reactions in the co-crystal forms of 1,5-bis(4-pyridyl)-1,4-pentadiene-3-one: establishing mechanism using single crystal X-ray, UV and 1H NMR |
Authors of publication | Santra, Ramkinkar; Biradha, Kumar |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 3246 |
a | 12.873 ± 0.002 Å |
b | 15.947 ± 0.003 Å |
c | 16.881 ± 0.003 Å |
α | 90° |
β | 90.206 ± 0.005° |
γ | 90° |
Cell volume | 3465.4 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1038 |
Residual factor for significantly intense reflections | 0.0637 |
Weighted residual factors for significantly intense reflections | 0.1806 |
Weighted residual factors for all reflections included in the refinement | 0.1999 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
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/7205672.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.