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Information card for entry 4128046
Preview
| Coordinates | 4128046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N6 |
|---|---|
| Calculated formula | C16 H14 N6 |
| SMILES | n1(cnnc1)Cc1ccc(c2ccccc12)Cn1cnnc1 |
| Title of publication | Elucidating the Growth of Metal-Organic Nanotubes Combining Isoreticular Synthesis with Liquid-Cell Transmission Electron Microscopy. |
| Authors of publication | Vailonis, Kristina M.; Gnanasekaran, Karthikeyan; Powers, Xian B.; Gianneschi, Nathan C.; Jenkins, David M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 26 |
| Pages of publication | 10177 - 10182 |
| a | 7.8714 ± 0.001 Å |
| b | 19.446 ± 0.002 Å |
| c | 9.6231 ± 0.0012 Å |
| α | 90° |
| β | 113.622 ± 0.001° |
| γ | 90° |
| Cell volume | 1349.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
4128046.cif |
| 221179 | 2019-11-03 | cif/ Adding structures of 4128046 via cif-deposit CGI script. |
4128046.cif |
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Users of the data should acknowledge the original authors of the
structural data.