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Information card for entry 7051911
Preview
| Coordinates | 7051911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H12 N2 |
|---|---|
| Calculated formula | C20 H12 N2 |
| SMILES | c1cccc2c1c1c(cn2)ccc2c1c1c(cccc1)nc2 |
| Title of publication | Synthesis, crystal structure and crystal packing of diaza[5]helicenes |
| Authors of publication | Bazzini, Cristina; Caronna, Tullio; Fontana, Francesca; Macchi, Piero; Mele, Andrea; Natali Sora, Isabella; Panzeri, Walter; Sironi, Angelo |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1710 |
| a | 18.4176 ± 0.0019 Å |
| b | 13.8286 ± 0.0014 Å |
| c | 11.2744 ± 0.0012 Å |
| α | 90° |
| β | 107.01 ± 0.002° |
| γ | 90° |
| Cell volume | 2745.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1075 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7051911.cif |
| 180073 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051911.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051911.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051911.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051911.cif |
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Users of the data should acknowledge the original authors of the
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