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Information card for entry 4029763
Preview
| Coordinates | 4029763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H24 N4 |
|---|---|
| Calculated formula | C13 H24 N4 |
| SMILES | n1(c(nc(c1C)C)C)/C(=N\C(C)C)NC(C)C |
| Title of publication | Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines. |
| Authors of publication | Long, Sihui; Muthusamy, Venkatraj; Willis, Peter G.; Parkin, Sean; Cammers, Arthur |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2008 |
| Journal volume | 4 |
| Pages of publication | 23 |
| a | 8.5317 ± 0.0002 Å |
| b | 8.7993 ± 0.0002 Å |
| c | 11.5447 ± 0.0004 Å |
| α | 81.8531 ± 0.0012° |
| β | 68.8269 ± 0.0012° |
| γ | 61.5111 ± 0.0014° |
| Cell volume | 709.83 ± 0.04 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1262 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029763.cif |
| 178476 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029763.cif |
| 120285 | 2014-07-14 | cif/ Adding structures of 4029763 via cif-deposit CGI script. |
4029763.cif |
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Users of the data should acknowledge the original authors of the
structural data.