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Information card for entry 1505938
Preview
| Coordinates | 1505938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C100 H114 F12 N4 O16 P2 |
|---|---|
| Calculated formula | C100 H114 F12 N4 O16 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3C4(c5c6C(c3cc2OCCOCCOCCOc2c(OCCOCCOCC1)cc1C3(c7c(C(c1c2)(c1c3cccc1)C)cc1OCCOCCOCCOc(c6)c(OCCOCCOCCOc1c7)c5)C)(c1c4cccc1)C)C.[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC.[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC |
| Title of publication | Self-assembly of triptycene-based cylindrical macrotricyclic host with dibenzylammonium ions: construction of dendritic [3]pseudorotaxanes. |
| Authors of publication | Zong, Qian-Shou; Zhang, Chun; Chen, Chuan-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 1859 - 1862 |
| a | 12.3934 ± 0.0015 Å |
| b | 22.795 ± 0.003 Å |
| c | 17.545 ± 0.002 Å |
| α | 90° |
| β | 102.413 ± 0.002° |
| γ | 90° |
| Cell volume | 4840.7 ± 1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1895 |
| Residual factor for significantly intense reflections | 0.0905 |
| Weighted residual factors for significantly intense reflections | 0.242 |
| Weighted residual factors for all reflections included in the refinement | 0.3246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505938.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505938.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505938.cif |
| 47867 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505938 via cif-deposit CGI script. |
1505938.cif |
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