Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241313
Preview
| Coordinates | 2241313.cif |
|---|---|
| Structure factors | 2241313.hkl |
| Original IUCr paper | HTML |
| Common name | 4-formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate |
|---|---|
| Chemical name | 4-Formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate |
| Formula | C14 H7 Cl N2 O7 |
| Calculated formula | C14 H7 Cl N2 O7 |
| SMILES | Clc1cc(c(cc1)C(=O)Oc1c(N(=O)=O)cc(cc1)C=O)N(=O)=O |
| Title of publication | Crystal structure of 4-formyl-2-nitrophenyl 4-chloro-2-nitrobenzoate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Hernández, Geraldine; Ellena, Javier; De Simone, Carlos A.; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o940 |
| a | 7.7366 ± 0.0002 Å |
| b | 7.948 ± 0.0002 Å |
| c | 12.6539 ± 0.0005 Å |
| α | 90.0655 ± 0.0011° |
| β | 100.32 ± 0.0011° |
| γ | 104.063 ± 0.0012° |
| Cell volume | 741.75 ± 0.04 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.1938 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241313.cif 2241313.hkl |
| 170325 | 2015-11-15 | cif/ hkl/ Adding structures of 2241313 via cif-deposit CGI script. |
2241313.cif 2241313.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.