Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7220700
Preview
| Coordinates | 7220700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | mmimpic |
|---|---|
| Chemical name | 1-methyl-3-butylimidazoliumpicrate |
| Formula | C11 H11 N5 O7 |
| Calculated formula | C11 H11 N5 O7 |
| SMILES | [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1n(cc[n+]1C)C |
| Title of publication | Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding. |
| Authors of publication | Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 27 |
| Pages of publication | 18167 - 18177 |
| a | 7.3233 ± 0.0007 Å |
| b | 9.6646 ± 0.0009 Å |
| c | 10.3323 ± 0.0012 Å |
| α | 78.588 ± 0.009° |
| β | 80.835 ± 0.009° |
| γ | 85.796 ± 0.008° |
| Cell volume | 707.02 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1117 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278046 (current) | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
7220700.cif |
| 143767 | 2015-07-11 | cif/ Updating files of 7220700, 7220701 Original log message: Adding full bibliography for 7220700--7220701.cif. |
7220700.cif |
| 138970 | 2015-06-09 | cif/ Adding structures of 7220700 via cif-deposit CGI script. |
7220700.cif |
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.