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Information card for entry 7214338
Preview
| Coordinates | 7214338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H56 N6 O2 |
|---|---|
| Calculated formula | C52 H56 N6 O2 |
| SMILES | O(c1c(c2cc(c3ccncc3)nc(c2)c2ccncc2)cc(OCCCCCCCC)c(c2cc(c3ccncc3)nc(c2)c2ccncc2)c1)CCCCCCCC |
| Title of publication | 2D → 2D Parallel interpenetration of (4,4) sheets constructed from a ditopic bis(4,2′:6′,4′′-terpyridine) |
| Authors of publication | Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 17 |
| Pages of publication | 3494 |
| a | 13.344 ± 0.0008 Å |
| b | 11.0423 ± 0.0007 Å |
| c | 14.6607 ± 0.0009 Å |
| α | 90° |
| β | 90.571 ± 0.003° |
| γ | 90° |
| Cell volume | 2160.1 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214338.cif |
| 180474 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43. |
7214338.cif |
| 109289 | 2014-04-10 | cif/ Adding structures of 7214338, 7214339 via cif-deposit CGI script. |
7214338.cif |
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Users of the data should acknowledge the original authors of the
structural data.