Information card for entry 4501134
| Formula |
C16 H14 N4 O2 |
| Calculated formula |
C16 H14 N4 O2 |
| SMILES |
N(C1=C(NCc2ncccc2)C(=O)C1=O)Cc1ncccc1 |
| Title of publication |
Cooperativity in Solid-State Squaramides |
| Authors of publication |
Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Tomàs, Salvador; Fujii, Kotaro; Harris, Kenneth D. M.; Alcobé, Xavier; Font-Bardia, Mercè; Barbas, Rafael |
| Journal of publication |
Crystal Growth & Design |
| Year of publication |
2011 |
| Journal volume |
11 |
| Journal issue |
9 |
| Pages of publication |
3725 |
| a |
4.358 ± 0.005 Å |
| b |
29.45 ± 0.03 Å |
| c |
6.076 ± 0.005 Å |
| α |
90° |
| β |
110.62 ± 0.08° |
| γ |
90° |
| Cell volume |
729.9 ± 1.3 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
7 |
| Hermann-Mauguin space group symbol |
P 1 c 1 |
| Hall space group symbol |
P -2yc |
| Residual factor for all reflections |
0.093 |
| Residual factor for significantly intense reflections |
0.0699 |
| Weighted residual factors for significantly intense reflections |
0.2093 |
| Weighted residual factors for all reflections included in the refinement |
0.2223 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.17 |
| 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/4501134.html
