Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502197
Preview
| Coordinates | 1502197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C71 H82 F12 N4 O13 P2 |
|---|---|
| Calculated formula | C71 H82 F12 N4 O13 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)Cn1c3ccccc3c3ccccc13)cc(c2)Cn1c2ccccc2c2ccccc12.OCC[n+]1ccc(cc1)c1cc[n+](cc1)CCO.O=C(C)C |
| Title of publication | The first [2]pseudorotaxane and the first pseudocryptand-type poly[2]pseudorotaxane based on bis(meta-phenylene)-32-crown-10 and paraquat derivatives. |
| Authors of publication | Niu, Zhenbin; Slebodnick, Carla; Bonrad, Klaus; Huang, Feihe; Gibson, Harry W. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 2872 - 2875 |
| a | 11.2453 ± 0.0003 Å |
| b | 20.5407 ± 0.0005 Å |
| c | 32.2584 ± 0.001 Å |
| α | 90° |
| β | 99.838 ± 0.003° |
| γ | 90° |
| Cell volume | 7341.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1045 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.1912 |
| Weighted residual factors for all reflections included in the refinement | 0.208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1502197.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. |
1502197.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502197.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502197.cif |
| 35506 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502197 via cif-deposit CGI script. |
1502197.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.