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Information card for entry 4510074
Preview
| Coordinates | 4510074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N5 |
|---|---|
| Calculated formula | C21 H17 N5 |
| SMILES | c1c(ccnc1)/C=C/c1ccc(c2cn(nn2)Cc2ccncc2)cc1 |
| Title of publication | Noncentrosymmetric Packings Influenced by Electronic Properties of Products of Click Reactions. |
| Authors of publication | Laird, Rebecca C.; Nguyen, Nam P.; Rusch, Sara F.; Baltrusaitis, Jonas; Macgillivray, Leonard R. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 893 - 896 |
| a | 42.009 ± 0.005 Å |
| b | 5.9508 ± 0.0006 Å |
| c | 13.5541 ± 0.0014 Å |
| α | 90° |
| β | 92.817 ± 0.005° |
| γ | 90° |
| Cell volume | 3384.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510074.cif |
| 179647 | 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 4/51/00. |
4510074.cif |
| 115628 | 2014-06-05 | cif/ Updating files of 4510074, 4510075 Original log message: Adding full bibliography for 4510074--4510075.cif. |
4510074.cif |
| 106304 | 2014-03-15 | cif/ Adding structures of 4510074 via cif-deposit CGI script. |
4510074.cif |
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Users of the data should acknowledge the original authors of the
structural data.