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Information card for entry 7052868
Preview
| Coordinates | 7052868.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H32 N4 |
|---|---|
| Calculated formula | C40 H32 N4 |
| SMILES | c12nc3c4c(c2ccc2ncc(CCCC)cc12)c1c2c(nc5c6cc(CCCC)cnc6ccc5c2c4ccc3)ccc1 |
| Title of publication | Tetraazaarenes by the ceramidonine approach |
| Authors of publication | Sarkar, Parantap; Jeon, Ie-Rang; Durola, Fabien; Bock, Harald |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 570 |
| a | 9.1783 ± 0.0017 Å |
| b | 11.032 ± 0.002 Å |
| c | 14.83 ± 0.003 Å |
| α | 108.315 ± 0.012° |
| β | 90.603 ± 0.01° |
| γ | 100.772 ± 0.009° |
| Cell volume | 1396.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1629 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1831 |
| Weighted residual factors for all reflections included in the refinement | 0.2308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 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. |
7052868.cif |
| 180082 | 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 7/05/28. |
7052868.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052868.cif |
| 117079 | 2014-06-14 | cif/7 Adjusting Z value and formulae for several entries |
7052868.cif |
| 37724 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7052868, 7052869 via cif-deposit CGI script. |
7052868.cif |
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Users of the data should acknowledge the original authors of the
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