Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240820
Preview
| Coordinates | 2240820.cif |
|---|---|
| Structure factors | 2240820.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,10-Phenanthrolin-1-ium 3-hydroxy-2,4,6-trinitrophenolate |
|---|---|
| Formula | C18 H11 N5 O8 |
| Calculated formula | C18 H11 N5 O8 |
| SMILES | c1ccc2ccc3cccnc3c2[nH+]1.c1(cc(c(c(c1[O-])N(=O)=O)O)N(=O)=O)N(=O)=O |
| Title of publication | Crystal structure of 1,10-phenanthrolinium 3-hydroxy-2,4,6-trinitrophenolate |
| Authors of publication | Muthulakshmi, Selvarasu; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 783 - 785 |
| a | 10.0984 ± 0.0007 Å |
| b | 19.0072 ± 0.0014 Å |
| c | 10.5124 ± 0.0007 Å |
| α | 90° |
| β | 118.419 ± 0.002° |
| γ | 90° |
| Cell volume | 1774.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0812 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240820.cif 2240820.hkl |
| 139188 | 2015-06-14 | cif/ hkl/ Adding structures of 2240820 via cif-deposit CGI script. |
2240820.cif 2240820.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.