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Information card for entry 2240801
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| Coordinates | 2240801.cif |
|---|---|
| Structure factors | 2240801.hkl |
| Original IUCr paper | HTML |
| Common name | 2-Methyl-3-nitrobenzoic anhydride |
|---|---|
| Chemical name | 2-Methyl-3-nitrobenzoic anhydride |
| Formula | C16 H12 N2 O7 |
| Calculated formula | C16 H12 N2 O7 |
| SMILES | c1(c(cccc1C(=O)OC(=O)c1c(c(ccc1)N(=O)=O)C)N(=O)=O)C |
| Title of publication | Crystal structure of 2-methyl-3-nitrobenzoic anhydride |
| Authors of publication | Moreno-Fuquen, Rodolfo; Azcárate, Alexis; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o451 |
| a | 10.6332 ± 0.0005 Å |
| b | 11.6961 ± 0.0004 Å |
| c | 12.7934 ± 0.0006 Å |
| α | 90° |
| β | 111.93 ± 0.006° |
| γ | 90° |
| Cell volume | 1475.95 ± 0.13 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.1625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240801.cif 2240801.hkl |
| 138432 | 2015-06-06 | cif/ hkl/ Adding structures of 2240801 via cif-deposit CGI script. |
2240801.cif 2240801.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.