Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232130
Preview
| Coordinates | 2232130.cif |
|---|---|
| Structure factors | 2232130.hkl |
| Original IUCr paper | HTML |
| Common name | 4-nitro-N-(3-nitrophenyl)benzamide |
|---|---|
| Chemical name | 4-Nitro-<i>N</i>-(3-nitrophenyl)benzamide |
| Formula | C13 H9 N3 O5 |
| Calculated formula | C13 H9 N3 O5 |
| SMILES | c1(ccc(cc1)N(=O)=O)C(=O)Nc1cc(ccc1)N(=O)=O |
| Title of publication | 4-Nitro-<i>N</i>-(3-nitrophenyl)benzamide |
| Authors of publication | Johnston, Dean H.; Taylor, Colin R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2735 |
| a | 3.8878 ± 0.0006 Å |
| b | 21.686 ± 0.003 Å |
| c | 7.3919 ± 0.0011 Å |
| α | 90° |
| β | 90.294 ± 0.011° |
| γ | 90° |
| Cell volume | 623.21 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/21. |
2232130.cif 2232130.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232130.cif 2232130.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232130.cif 2232130.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232130.cif 2232130.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232130.cif 2232130.hkl |
| 29426 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232130 via cif-deposit CGI script. |
2232130.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.