Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502307
Preview
Coordinates | 1502307.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H50 N2 O14 |
---|---|
Calculated formula | C42 H50 N2 O14 |
SMILES | O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)COC(=O)c1ncccc1)cc(c2)COC(=O)c1ncccc1 |
Title of publication | Pseudocryptand-type [2]pseudorotaxanes based on bis(meta-phenylene)-32-crown-10 derivatives and paraquats with remarkably improved association constants. |
Authors of publication | Niu, Zhenbin; Slebodnick, Carla; Schoonover, Daniel; Azurmendi, Hugo; Harich, Kim; Gibson, Harry W. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 15 |
Pages of publication | 3992 - 3995 |
a | 7.03389 ± 0.00014 Å |
b | 8.73956 ± 0.00018 Å |
c | 32.833 ± 0.0007 Å |
α | 90° |
β | 93.7759 ± 0.0018° |
γ | 90° |
Cell volume | 2013.97 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0452 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.1069 |
Weighted residual factors for all reflections included in the refinement | 0.1108 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1502307.html
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.