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Information card for entry 7220945
Preview
| Coordinates | 7220945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 N2 O5 |
|---|---|
| Calculated formula | C7 H6 N2 O5 |
| SMILES | c1(c(cc(cc1)N(=O)=O)N(=O)=O)OC |
| Title of publication | Low temperature phase transition induced biaxial negative thermal expansion of 2,4-dinitroanisole |
| Authors of publication | Takahashi, Hiroki; Tamura, Rui |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 46 |
| Pages of publication | 8888 |
| a | 3.8278 ± 0.0018 Å |
| b | 13.813 ± 0.006 Å |
| c | 15.364 ± 0.008 Å |
| α | 90° |
| β | 96.512 ± 0.007° |
| γ | 90° |
| Cell volume | 807.1 ± 0.7 Å3 |
| Cell temperature | 128 K |
| Ambient diffraction temperature | 128 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220945.cif |
| 173738 | 2016-01-09 | cif/ Updating files of 7220936, 7220937, 7220938, 7220939, 7220940, 7220941, 7220942, 7220943, 7220944, 7220945, 7220946, 7220947, 7220948, 7220949, 7220950, 7220951, 7220952, 7220953, 7220954 Original log message: Adding full bibliography for 7220936--7220954.cif. |
7220945.cif |
| 139836 | 2015-07-01 | cif/ Adding structures of 7220936, 7220937, 7220938, 7220939, 7220940, 7220941, 7220942, 7220943, 7220944, 7220945, 7220946, 7220947, 7220948, 7220949, 7220950, 7220951, 7220952, 7220953, 7220954 via cif-deposit CGI script. |
7220945.cif |
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License
.
Users of the data should acknowledge the original authors of the
structural data.