Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205144
Preview
Coordinates | 7205144.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H70 Cl3 N O10 |
---|---|
Calculated formula | C47 H61 Cl3 N O10 |
SMILES | ClC(Cl)Cl.Oc1c2cc(cc1C[C@]13O[C@]([C@@H](O)C(O)([C@H]1O)C(C)(C)C)(C3)Cc1cc(cc(c1O)C[C@]1(O)CC(O)(C[C@@](O)(C1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC |
Title of publication | Solid-state assembly of calixcyclitol derivatives |
Authors of publication | Gaeta, Carmine; Troisi, Francesco; Spagna, Riccardo; Camalli, Mercedes; Campi, Gaetano; Neri, Placido |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 2 |
Pages of publication | 467 |
a | 17.706 ± 0.003 Å |
b | 12.622 ± 0.002 Å |
c | 21.853 ± 0.004 Å |
α | 90° |
β | 91.43 ± 0.02° |
γ | 90° |
Cell volume | 4882.3 ± 1.4 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 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 | 0.163 |
Residual factor for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections | 0.274 |
Weighted residual factors for significantly intense reflections | 0.154 |
Weighted residual factors for all reflections included in the refinement | 0.154 |
Goodness-of-fit parameter for all reflections | 0.96 |
Goodness-of-fit parameter for significantly intense reflections | 0.935 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
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/7205144.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.