Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131626
Preview
| Coordinates | 4131626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2P4M-2 |
|---|---|
| Formula | C228 H216 N32 |
| Calculated formula | C228 H216 N32 |
| SMILES | C12=C3c4ccc(cc4)C=NCCN4CCN=Cc5ccc(C6=C7c8ccc(cc8)C=NCCN8CCN=Cc9ccc(C%10=C(c%11ccc(cc%11)C=NCCN(CCN=Cc%11ccc(C%12=C%13c%14ccc(cc%14)C=NCCN(CCN=Cc%14ccc(C(=C%15c%16ccc(cc%16)C=NCCN(CCN=Cc%16ccc%13cc%16)CCN=Cc%13ccc(C(=C(c%16ccc(cc%16)C=NCC8)c8ccc(cc8)C=NCCN(CCN=Cc8ccc%10cc8)CCN=Cc8ccc%12cc8)c8ccc(cc8)C=NCCN(CCN=Cc8ccc7cc8)CCN=Cc7ccc%15cc7)cc%13)c7ccc(cc7)C=NCC4)cc%14)CCN=Cc4ccc3cc4)cc%11)CCN=Cc3ccc2cc3)c2ccc(cc2)C=NCCN(CCN=Cc2ccc1cc2)CCN=Cc1ccc6cc1)cc9)cc5 |
| Title of publication | Molecular Face-Rotating Cube with Emergent Chiral and Fluorescence Properties. |
| Authors of publication | Qu, Hang; Wang, Yu; Li, Zhihao; Wang, Xinchang; Fang, Hongxun; Tian, Zhongqun; Cao, Xiaoyu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 50 |
| Pages of publication | 18142 - 18145 |
| a | 35.7068 ± 0.0006 Å |
| b | 35.7068 ± 0.0006 Å |
| c | 22.6261 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 24982.9 ± 0.7 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 181 |
| Hermann-Mauguin space group symbol | P 64 2 2 |
| Hall space group symbol | P 64 2 (0 0 2) |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131626.cif |
| 241802 | 2019-11-25 | cif/ Adding structures of 4131626 via cif-deposit CGI script. |
4131626.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.