Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108115
Preview
Coordinates | 2108115.cif |
---|---|
Structure factors | 2108115.hkl |
Original IUCr paper | HTML |
Formula | C24 H29 F4 I N2 O |
---|---|
Calculated formula | C24 H29 F4 I N2 O |
SMILES | Ic1c(F)c(F)c(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)c(F)c1F |
Title of publication | Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study |
Authors of publication | Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 2 |
Pages of publication | 227 - 233 |
a | 7.4374 ± 0.0009 Å |
b | 10.2935 ± 0.0012 Å |
c | 16.536 ± 0.002 Å |
α | 105.237 ± 0.01° |
β | 101.641 ± 0.01° |
γ | 95.607 ± 0.012° |
Cell volume | 1181 ± 0.3 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 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 | 0.0379 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0749 |
Weighted residual factors for all reflections included in the refinement | 0.0795 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199061 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108115, 2108116 via cif-deposit CGI script. |
2108115.cif 2108115.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.