Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507001
Preview
Coordinates | 1507001.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H78 Cl3 F6 N3 O15.5 P3 |
---|---|
Calculated formula | C50 H78 Cl3 F6 N3 O15.5 P3 |
SMILES | P(=O)(OCC)(OCC)NCc1ccc(C[NH2+]Cc2ccc(cc2)CNP(=O)(OCC)OCC)cc1.O1CCOCCOc2ccccc2OCCOCCOCCOc2ccccc2OCC1.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OC.O |
Title of publication | Mild and high-yielding syntheses of diethyl phosphoramidate-stoppered [2]rotaxanes. |
Authors of publication | Hung, Wei-Chung; Liao, Kang-Shyang; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien |
Journal of publication | Organic letters |
Year of publication | 2004 |
Journal volume | 6 |
Journal issue | 23 |
Pages of publication | 4183 - 4186 |
a | 56.1718 ± 0.0013 Å |
b | 10.7872 ± 0.0002 Å |
c | 22.9569 ± 0.0006 Å |
α | 90° |
β | 101.543 ± 0.001° |
γ | 90° |
Cell volume | 13629.1 ± 0.5 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.2418 |
Residual factor for significantly intense reflections | 0.1386 |
Weighted residual factors for significantly intense reflections | 0.3632 |
Weighted residual factors for all reflections included in the refinement | 0.4067 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1507001.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.