Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505065
Preview
| Coordinates | 1505065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C6 H7 N3 O2 |
|---|---|
| Calculated formula | C6 H7 N3 O2 |
| SMILES | c1(N(=O)=O)cc(N)c(N)cc1 |
| Title of publication | 2-amino-4-nitroaniline, a known compound with unexpected properties. |
| Authors of publication | Kolev, Tsonko; Koleva, Bojidarka B.; Spiteller, Michael; Mayer-Figge, Heike; Sheldrick, William S. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 40 |
| Pages of publication | 10084 - 10089 |
| a | 3.759 ± 0.0008 Å |
| b | 10.307 ± 0.002 Å |
| c | 17.29 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 669.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505065.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1505065.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505065.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505065.cif |
| 45318 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505065 via cif-deposit CGI script. |
1505065.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.