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Information card for entry 4131627
Preview
| Coordinates | 4131627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4P2M-2 |
|---|---|
| Formula | C228 H216 N32 |
| Calculated formula | C228 H216 N32 |
| SMILES | C12=C3c4ccc(cc4)/C=N/CCN4CCN=Cc5ccc(C6=C7c8ccc(cc8)C=NCCN8CC/N=C/c9ccc(C%10=C%11c%12ccc(cc%12)C=NCCN%12CC/N=C/c%13ccc(cc%13)C%13=C(c%14ccc(cc%14)C=NCCN(CC/N=C/c%14ccc2cc%14)CCN=Cc2ccc(C(=C(c%14ccc(cc%14)C=NCC8)c8ccc(cc8)/C=N/CCN(CC/N=C/c8ccc%11cc8)CCN=Cc8ccc%13cc8)c8ccc(cc8)/C=N/CC4)cc2)c2ccc(cc2)/C=N/CCN(CCN=Cc2ccc1cc2)CCN=Cc1ccc(C(=C(c2ccc(cc2)C=NCCN(CCN=Cc2ccc%10cc2)CC/N=C/c2ccc7cc2)c2ccc(cc2)/C=N/CCN(CC/N=C/c2ccc6cc2)CCN=Cc2ccc3cc2)c2ccc(cc2)/C=N/CC%12)cc1)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 | 35.6733 ± 0.002 Å |
| b | 35.6733 ± 0.002 Å |
| c | 22.6222 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 24932 ± 3 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 180 |
| Hermann-Mauguin space group symbol | P 62 2 2 |
| Hall space group symbol | P 62 2 (0 0 4) |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.887 |
| 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. |
4131627.cif |
| 241803 | 2019-11-25 | cif/ Adding structures of 4131627 via cif-deposit CGI script. |
4131627.cif |
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Users of the data should acknowledge the original authors of the
structural data.