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Information card for entry 4125235
Preview
| Coordinates | 4125235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 N4 |
|---|---|
| Calculated formula | C12 H10 N4 |
| SMILES | n12ncnc2nccc1c1ccc(cc1)C |
| Title of publication | Molecular Engineering of Mechanochromic Materials by Programmed C-H Arylation: Making a Counterpoint in the Chromism Trend. |
| Authors of publication | Wu, Jie; Cheng, Yangyang; Lan, Jingbo; Wu, Di; Qian, Shengyou; Yan, Lipeng; He, Zhen; Li, Xiaoyu; Wang, Kai; Zou, Bo; You, Jingsong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 39 |
| Pages of publication | 12803 - 12812 |
| a | 17.5558 ± 0.001 Å |
| b | 7.0307 ± 0.0004 Å |
| c | 17.5147 ± 0.0009 Å |
| α | 90° |
| β | 106.484 ± 0.006° |
| γ | 90° |
| Cell volume | 2073 ± 0.2 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 3 |
| 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 | 0.0863 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.7107 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. |
4125235.cif |
| 187893 | 2016-11-06 | cif/ Updating files of 4125235, 4125236, 4125237, 4125238, 4125239, 4125240, 4125241, 4125242, 4125243, 4125244, 4125245 Original log message: Adding full bibliography for 4125235--4125245.cif. |
4125235.cif |
| 186686 | 2016-09-22 | cif/ Adding structures of 4125235 via cif-deposit CGI script. |
4125235.cif |
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Users of the data should acknowledge the original authors of the
structural data.