Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105727
Preview
| Coordinates | 2105727.cif |
|---|---|
| Structure factors | 2105727.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H2 F8 N2 |
|---|---|
| Calculated formula | C12 H2 F8 N2 |
| SMILES | Fc1c(F)cc(c(c1/N=N/c1c(F)c(F)cc(c1F)F)F)F |
| Title of publication | Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals |
| Authors of publication | Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 149 - 156 |
| a | 6.21 ± 0.0008 Å |
| b | 9.7294 ± 0.0013 Å |
| c | 9.2163 ± 0.0013 Å |
| α | 90° |
| β | 98.019 ± 0.006° |
| γ | 90° |
| Cell volume | 551.4 ± 0.13 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105727.cif 2105727.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105727.cif 2105727.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105727.cif 2105727.hkl |
| 104227 | 2014-03-10 | cif/ hkl/ Adding structures of 2105727, 2105728, 2105729, 2105730 via cif-deposit CGI script. |
2105727.cif 2105727.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.