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Information card for entry 4123306
Preview
| Coordinates | 4123306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N2 |
|---|---|
| Calculated formula | C20 H22 N2 |
| SMILES | c1cccc2c1C(C(=N2)/C=C/c1ccc(cc1)N(C)C)(C)C |
| Title of publication | Dynamic Behavior of Molecular Switches in Crystal under Pressure and Its Reflection on Tactile Sensing. |
| Authors of publication | Wang, Yi; Tan, Xiao; Zhang, Yu-Mo; Zhu, Shaoyin; Zhang, Ivan; Yu, Binhong; Wang, Kai; Yang, Bing; Li, Minjie; Zou, Bo; Zhang, Sean Xiao-An |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 931 - 939 |
| a | 17.115 ± 0.003 Å |
| b | 5.916 ± 0.0012 Å |
| c | 16.611 ± 0.004 Å |
| α | 90° |
| β | 94.76 ± 0.03° |
| γ | 90° |
| Cell volume | 1676.1 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1086 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123306.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123306.cif |
| 130642 | 2015-02-04 | cif/ Updating files of 4123306, 4123307, 4123308 Original log message: Adding full bibliography for 4123306--4123308.cif. |
4123306.cif |
| 129881 | 2015-01-17 | cif/ Adding structures of 4123306 via cif-deposit CGI script. |
4123306.cif |
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Users of the data should acknowledge the original authors of the
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