Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241278
Preview
| Coordinates | 7241278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C94 H80 N6 O6 |
|---|---|
| Calculated formula | C94 H80 N6 O6 |
| SMILES | O=C1N(c2cc3cc(c2)C#CC#Cc2cc4N(C(=O)c5cc6N(C(=O)c7cc(N(CC)C(=O)c(c4)c2)cc(c7)C#CC#Cc2cc(N(CC)C(=O)c4cc(cc(N(C3=O)CC)c4)C#CC#Cc(c6)c5)cc1c2)CC)CC)CC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Cylindrical macrocyclic compounds synthesized by connecting two bowl-shaped calix[3]aramide moieties: structures and chiroptical properties |
| Authors of publication | Sakagami, Ryoko; Saito, Yuuki; Mori, Ryuichi; Satake, Misa; Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 57 |
| Pages of publication | 34549 - 34555 |
| a | 13.24395 ± 0.00006 Å |
| b | 15.4088 ± 0.00009 Å |
| c | 18.44394 ± 0.00011 Å |
| α | 90° |
| β | 90.3886 ± 0.0005° |
| γ | 90° |
| Cell volume | 3763.83 ± 0.04 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241278.cif |
| 259628 | 2020-12-06 | cif/ Updating files of 7241278, 7241279, 7241280 Original log message: Adding full bibliography for 7241278--7241280.cif. |
7241278.cif |
| 256557 | 2020-09-19 | cif/ Adding structures of 7241278, 7241279, 7241280 via cif-deposit CGI script. |
7241278.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.