Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029519
Preview
Coordinates | 4029519.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C129.75 H148 Cl3.75 N14.25 O8 |
---|---|
Calculated formula | C129.75 H148 Cl3.75 N14.25 O8 |
Title of publication | Synthesis, Structure, and Binding Properties of Lipophilic Cavitands Based on a Calix[4]pyrrole-Resorcinarene Hybrid Scaffold. |
Authors of publication | Galán, Albano; Escudero-Adán, Eduardo C; Frontera, Antonio; Ballester, Pablo |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 12 |
Pages of publication | 5545 - 5557 |
a | 16.5188 ± 0.0012 Å |
b | 17.8039 ± 0.0012 Å |
c | 21.7829 ± 0.0015 Å |
α | 95.035 ± 0.002° |
β | 105.878 ± 0.002° |
γ | 102.007 ± 0.002° |
Cell volume | 5955.4 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1232 |
Residual factor for significantly intense reflections | 0.0962 |
Weighted residual factors for significantly intense reflections | 0.2718 |
Weighted residual factors for all reflections included in the refinement | 0.2968 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/4029519.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.