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Information card for entry 4511567
Preview
| Coordinates | 4511567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-methyl-2-(2',4'-dinitrobenzyl)pyridine |
|---|---|
| Formula | C12 H11 N3 O4 |
| Calculated formula | C13 H11 N3 O4 |
| SMILES | c1(c(cc(cc1)N(=O)=O)N(=O)=O)Cc1ncccc1C |
| Title of publication | Reversible Thermal Gating of the Photochromic Properties of 3-Methyl-2-(2‘,4‘-dinitrobenzyl)pyridine in a Single Crystal |
| Authors of publication | Naumov, Panče; Sakurai, Kenji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 1699 |
| a | 11.62 ± 0.0002 Å |
| b | 15.38 ± 0.0005 Å |
| c | 7.668 ± 0.0003 Å |
| α | 90° |
| β | 105.948 ± 0.002° |
| γ | 90° |
| Cell volume | 1317.65 ± 0.07 Å3 |
| Cell temperature | 337 ± 2 K |
| Ambient diffraction temperature | 337 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1084 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179662 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511567.cif |
| 119748 | 2014-07-08 | cif/ Adding structures of 4511567 via cif-deposit CGI script. |
4511567.cif |
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Users of the data should acknowledge the original authors of the
structural data.