Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4118223
Preview
Coordinates | 4118223.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C160 H160 Cl9 N40 O40 |
---|---|
Calculated formula | C207 H162 Cl3 N41 O33 |
SMILES | O=C(Nc1nc2nc(cc(OCC(C)C)c2cc1)C(=O)Nc1nc2nc(C(=O)Nc3nc(NC(=O)c4nc5c(NC(=O)c6nc7c(NC(=O)c8nc9c(NC(=O)c%10nc%11c(NC(=O)c%12nc%13c(cccc%13N(=O)=O)c(c%12)OCC(C)C)cccc%11c(OCC(C)C)c%10)cccc9c(OCC(C)C)c8)cccc7c(OCC(C)C)c6)cccc5c(c4)OCC(C)C)ccc3)cc(OCC(C)C)c2cc1)c1nc(c2nnc(c3nc(ccc3)C(=O)Nc3nc4nc(C(=O)Nc5nc6nc(cc(OCC(C)C)c6cc5)C(=O)Nc5nc(NC(=O)c6nc7c(cccc7NC(=O)c7nc8c(NC(=O)c9cc(OCC(C)C)c%10c(n9)c(NC(=O)c9nc%11c(c(c9)OCC(C)C)cccc%11NC(=O)c9nc%11c(c(OCC(C)C)c9)cccc%11N(=O)=O)ccc%10)cccc8c(c7)OCC(C)C)c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4cc3)cc2)ccc1.ClC(Cl)Cl |
Title of publication | Long-Range Effects on the Capture and Release of a Chiral Guest by a Helical Molecular Capsule |
Authors of publication | Yann Ferrand; Nagula Chandramouli; Amol M. Kendhale; Christophe Aube; Brice Kauffmann; Axelle Grélard; Michel Laguerre; Didier Dubreuil; Ivan Huc |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 11282 - 11288 |
a | 40.8514 ± 0.0009 Å |
b | 37.8785 ± 0.0012 Å |
c | 31.65 ± 0.0009 Å |
α | 90° |
β | 90.577 ± 0.001° |
γ | 90° |
Cell volume | 48972 ± 2 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.2941 |
Residual factor for significantly intense reflections | 0.1733 |
Weighted residual factors for significantly intense reflections | 0.4277 |
Weighted residual factors for all reflections included in the refinement | 0.4867 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
Diffraction radiation wavelength | 1.5418 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/4118223.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.