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Information card for entry 7224636
Preview
| Coordinates | 7224636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H75 N7 O3 |
|---|---|
| Calculated formula | C56 H75 N7 O3 |
| SMILES | Oc1c2cc(cc1C=N[C@H]1[C@H](N=Cc3c(O)c(C=N[C@H]4[C@H](N=Cc5cc(cc(c5O)C=N[C@H]5[C@H](N=C2)CCCC5)C(C)(C)C)CCCC4)cc(c3)C(C)(C)C)CCCC1)C(C)(C)C.C(#N)C.Oc1c2cc(cc1C=N[C@@H]1[C@@H](N=Cc3c(O)c(C=N[C@@H]4[C@@H](N=Cc5cc(cc(c5O)C=N[C@@H]5[C@@H](N=C2)CCCC5)C(C)(C)C)CCCC4)cc(c3)C(C)(C)C)CCCC1)C(C)(C)C.C(#N)C |
| Title of publication | Unexpected narcissistic self-sorting at molecular and supramolecular levels in racemic chiral calixsalens |
| Authors of publication | Petryk, Małgorzata; Biniek, Katarzyna; Janiak, Agnieszka; Kwit, Marcin |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 26 |
| Pages of publication | 4996 |
| a | 17.3951 ± 0.0003 Å |
| b | 26.2912 ± 0.0004 Å |
| c | 27.8638 ± 0.0005 Å |
| α | 90° |
| β | 106.088 ± 0.002° |
| γ | 90° |
| Cell volume | 12244.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7224636.cif |
| 185205 | 2016-08-07 | cif/ Updating files of 7224634, 7224635, 7224636 Original log message: Adding full bibliography for 7224634--7224636.cif. |
7224636.cif |
| 178294 | 2016-03-18 | cif/ Adding structures of 7224634, 7224635, 7224636 via cif-deposit CGI script. |
7224636.cif |
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Users of the data should acknowledge the original authors of the
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