Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7202410
Preview
Coordinates | 7202410.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis{N-[(3-pyridyl)methyl]acetamide}, 1,4-diiodotetrafluorobenzene |
---|---|
Formula | C22 H20 F4 I2 N4 O2 |
Calculated formula | C22 H20 F4 I2 N4 O2 |
SMILES | Ic1c(F)c(c(I)c(c1F)F)F.c1cc(ccn1)CNC(=O)C.c1cc(ccn1)CNC(=O)C |
Title of publication | Ten years of co-crystal synthesis; the good, the bad, and the ugly |
Authors of publication | Aakeröy, Christer B.; Desper, John; Fasulo, Meg; Hussain, Izhar; Levin, Brock; Schultheiss, Nate |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 12 |
Pages of publication | 1816 |
a | 4.845 ± 0.002 Å |
b | 9.716 ± 0.004 Å |
c | 13.075 ± 0.006 Å |
α | 104.096 ± 0.006° |
β | 98.36 ± 0.006° |
γ | 91.246 ± 0.006° |
Cell volume | 589.6 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0649 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.1245 |
Weighted residual factors for all reflections included in the refinement | 0.1301 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
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/7202410.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.