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Information card for entry 4110737
Preview
| Coordinates | 4110737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H26 Cl2 N6 |
|---|---|
| Calculated formula | C24 H26 Cl2 N6 |
| SMILES | Clc1ccc2nnc(c2c1)=C(N(CC)CC)C(N(CC)CC)=c1nnc2c1cc(Cl)cc2 |
| Title of publication | Biscyclization Reactions in Butadiyne- and Ethyne-Linked Triazenes and Diazenes: Concerted versus Stepwise Coarctate Cyclizations |
| Authors of publication | Laura D. Shirtcliff; Austin G. Hayes; Michael M. Haley; Felix Köhler; Kirsten Hess; Rainer Herges |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 9711 - 9721 |
| a | 8.3847 ± 0.0017 Å |
| b | 15.41 ± 0.003 Å |
| c | 9.877 ± 0.002 Å |
| α | 90° |
| β | 113.862 ± 0.003° |
| γ | 90° |
| Cell volume | 1167.1 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110737.cif |
| 178878 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07. |
4110737.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110737.cif |
| 59566 | 2012-06-13 | cif/ Adding structures of 4110737 via cif-deposit CGI script. |
4110737.cif |
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Users of the data should acknowledge the original authors of the
structural data.