Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7227912
Preview
Coordinates | 7227912.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | {Cd(H2O)5(D-Met)@TMeQ[6]}.(NO3)2.10H2O |
---|---|
Chemical name | complex3 |
Formula | C45 H84 Cd N27 O35 S |
Calculated formula | C45 H55 Cd N27 O35 S |
SMILES | C12C3N4CN5C6C7N(CN8C9(C%10(C)N(CN%11C%12C%13N(CN%14C%15C%16N(CN%17C%18(C(C)(N(CN1C4=O)C%17=O)N1CN2C(=O)N3CN6C(=O)N7CN9C(=O)N%10CN%12C(=O)N%13CN%15C(=O)N%16CN%18C1=O)C)C%14=O)C%11=O)C8=O)C)C5=O.CSCC[C@H](C(=O)O[Cd]([OH2])([OH2])([OH2])([OH2])[OH2])[NH3+].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-] |
Title of publication | Supramolecular complexes of α,α′,δ,δ′-tetramethyl-cucurbit[6]uril binding with enantiomeric amino acids |
Authors of publication | Shan, Pei-Hui; Tu, Shi-Chun; Lin, Rui-Lian; Tao, Zhu; Liu, Jing-Xin; Xiao, Xin |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 16 |
Pages of publication | 2168 |
a | 11.9992 ± 0.0009 Å |
b | 12.9523 ± 0.0005 Å |
c | 12.967 ± 0.0005 Å |
α | 117.184 ± 0.001° |
β | 105.147 ± 0.002° |
γ | 93.662 ± 0.002° |
Cell volume | 1690.55 ± 0.16 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0466 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.1259 |
Weighted residual factors for all reflections included in the refinement | 0.1284 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7227912.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.