Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131960
Preview
| Coordinates | 4131960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C171.33333 H144.66667 Cl6.66667 N8 O24 |
|---|---|
| Calculated formula | C171.333 H144.667 Cl6.66667 N8 O24 |
| SMILES | C1N=Cc2c(c(cc(c2)C#Cc2cccc3c2ccc2c3c3c(cc2)ccc2c3c3c(cc2)c(ccc3)C#Cc2cc(c(c(c2)C=NCCN2CCN=Cc3cc(C#Cc4c5c(c6c7c8c9cccc(C#Cc%10cc(c(O)c(C=NCCN(C1)CCN=Cc1c(O)c(cc(c1)C#Cc1cccc%11c1ccc1c%11c%11c(cc1)ccc1c%11c%11c(cc1)c(ccc%11)C#Cc1cc(c(O)c(c1)C=NCC2)C(C)(C)C)C(C)(C)C)c%10)C(C)(C)C)c9ccc8ccc7ccc6cc5)ccc4)cc(c3O)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O.ClCCl.ClCCl.O.O.O.O.O.O.O.O.O.ClCCl.O.ClCCl.O.O.O.O.O.O.O.O |
| Title of publication | Chiral Organic Cages with a Triple-Stranded Helical Structure Derived from Helicene. |
| Authors of publication | Malik, Abaid Ullah; Gan, Fuwei; Shen, Chengshuo; Yu, Na; Wang, Ruibin; Crassous, Jeanne; Shu, Mouhai; Qiu, Huibin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 8 |
| Pages of publication | 2769 - 2772 |
| a | 47.641 ± 0.003 Å |
| b | 21.1704 ± 0.001 Å |
| c | 27.0403 ± 0.0012 Å |
| α | 90° |
| β | 94.904 ± 0.003° |
| γ | 90° |
| Cell volume | 27172 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1669 |
| Residual factor for significantly intense reflections | 0.1513 |
| Weighted residual factors for significantly intense reflections | 0.3637 |
| Weighted residual factors for all reflections included in the refinement | 0.3891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259535 (current) | 2020-12-04 | cif/4: Fixing Z values and formulae |
4131960.cif |
| 242030 | 2019-11-25 | cif/ Adding structures of 4131960 via cif-deposit CGI script. |
4131960.cif |
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.