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Information card for entry 7227269
Preview
| Coordinates | 7227269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 F8 I4 N6 O2 |
|---|---|
| Calculated formula | C28 H18 F8 I4 N6 O2 |
| SMILES | C1(=O)NCc2cccc(CNC(=O)NCc3cccc(CN1)n3)n2.Fc1c(I)c(I)c(F)c(F)c1F.Fc1c(I)c(I)c(F)c(F)c1F |
| Title of publication | Pillars of assembled pyridyl bis-urea macrocycles: a robust synthon to organize diiodotetrafluorobenzenes |
| Authors of publication | Som, Bozumeh; Salpage, Sahan R.; Son, Juno; Gu, Bing; Karakalos, Stavros G.; Smith, Mark D.; Shimizu, Linda S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 484 |
| a | 4.6564 ± 0.0003 Å |
| b | 12.7812 ± 0.0009 Å |
| c | 14.2764 ± 0.0009 Å |
| α | 104.509 ± 0.002° |
| β | 96.086 ± 0.002° |
| γ | 97.186 ± 0.002° |
| Cell volume | 807.71 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0476 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227269.cif |
| 191565 | 2017-02-04 | cif/ Updating files of 7227268, 7227269, 7227270 Original log message: Adding full bibliography for 7227268--7227270.cif. |
7227269.cif |
| 189134 | 2016-12-15 | cif/ Adding structures of 7227268, 7227269, 7227270 via cif-deposit CGI script. |
7227269.cif |
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Users of the data should acknowledge the original authors of the
structural data.