Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300303
Preview
| Coordinates | 2300303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | m-nitroaniline |
|---|---|
| Formula | C6 H6 N2 O2 |
| Calculated formula | C6 H6 N2 O2 |
| SMILES | O=N(=O)c1cc(N)ccc1 |
| Title of publication | The XIPHOS diffraction facility for extreme sample conditions |
| Authors of publication | Probert, Michael R.; Robertson, Craig M.; Coome, Jonathan A.; Howard, Judith A. K.; Michell, Brian C.; Goeta, Andrés E. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2010 |
| Journal volume | 43 |
| Journal issue | 6 |
| Pages of publication | 1415 - 1418 |
| a | 18.7169 ± 0.0004 Å |
| b | 6.5215 ± 0.0002 Å |
| c | 5.0014 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 610.48 ± 0.03 Å3 |
| Cell temperature | 2 K |
| Ambient diffraction temperature | 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201980 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2300303.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300303.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2300303.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300303.cif |
| 5657 | 2011-01-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2300303 via cif-deposit CGI script. |
2300303.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.