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Information card for entry 4027724
Preview
| Coordinates | 4027724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H10 Cl2 N2 |
|---|---|
| Calculated formula | C20 H10 Cl2 N2 |
| SMILES | c12c(ccc3c1c1c(cccc1)nc3Cl)c(Cl)nc1c2cccc1 |
| Title of publication | Synthesis and Structural Elucidation of Diversely Functionalized 5,10-Diaza[5]Helicenes |
| Authors of publication | Deepali Waghray; Jing Zhang; Jeroen Jacobs; Wienand Nulens; Nikola Basarić; Luc Van Meervelt; Wim Dehaen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 10176 - 10183 |
| a | 7.5929 ± 0.0003 Å |
| b | 9.335 ± 0.0002 Å |
| c | 21.6474 ± 0.0007 Å |
| α | 96.007 ± 0.002° |
| β | 90.54 ± 0.003° |
| γ | 90.553 ± 0.003° |
| Cell volume | 1525.78 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.7107 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. |
4027724.cif |
| 178456 | 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 4/02/77. |
4027724.cif |
| 81810 | 2013-04-17 | cif/ Adding structures of 4027724 via cif-deposit CGI script. |
4027724.cif |
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Users of the data should acknowledge the original authors of the
structural data.