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Information card for entry 4513645
Preview
| Coordinates | 4513645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 N5 |
|---|---|
| Calculated formula | C16 H19 N5 |
| SMILES | c1(cc(C)n(C(c2cnccc2)n2c(cc(C)n2)C)n1)C |
| Title of publication | One- and Two-Step Self-Assembly Processes in Zn(II) Supramolecular Frameworks with Ditopic Bis(pyrazolyl)methane Ligands. Chiral Recognition and Formation of Cyclic Helicates |
| Authors of publication | Durá, Gema; Carrión, M. Carmen; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5174 |
| a | 10.3006 ± 0.0011 Å |
| b | 15.9958 ± 0.0018 Å |
| c | 19.225 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3167.6 ± 0.6 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1539 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1421 |
| Weighted residual factors for all reflections included in the refinement | 0.1785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| 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. |
4513645.cif |
| 170050 | 2015-11-06 | cif/ Updating files of 4513645, 4513646, 4513647 Original log message: Adding full bibliography for 4513645--4513647.cif. |
4513645.cif |
| 159060 | 2015-10-01 | cif/ Adding structures of 4513645, 4513646, 4513647 via cif-deposit CGI script. |
4513645.cif |
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Users of the data should acknowledge the original authors of the
structural data.