Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102707
Preview
| Coordinates | 8102707.cif |
|---|---|
| External links | ChemSpider |
| Formula | C10 H12 N2 O3 |
|---|---|
| Calculated formula | C10 H12 N2 O3 |
| SMILES | N(c1c(N(=O)=O)cc(cc1C)C)C(=O)C |
| Title of publication | Crystal structure of N-(2,4-dimethyl-6-nitrophenyl)acetamide, C10H12N2O3 |
| Authors of publication | Hu-Kui Chen; Fei-Wen Zhao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 369 |
| a | 8.4653 ± 0.0008 Å |
| b | 8.4653 ± 0.0008 Å |
| c | 14.9036 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1068.01 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102707.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102707.cif |
| 176728 | 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 8. |
8102707.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102707.cif |
| 13446 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102707 via cif-deposit CGI script. |
8102707.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.