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Information card for entry 1557230
Preview
| Coordinates | 1557230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C89 H22 F40 N8 O3 |
|---|---|
| Calculated formula | C89 H22 F40 N8 O3 |
| SMILES | Fc1c(C(=O)c2[nH]c(cc2)C(=c2nc(cc2)C(=c2[nH]c(cc2)=C(C2=NC3(OC)C(=C2)c2c([nH]c(c2)C(=O)c2c(F)c(F)c(F)c(F)c2F)C(=c2[nH]c(=C(c4nc(=C(c5[nH]c3cc5)c3c(F)c(F)c(F)c(F)c3F)cc4)c3c(F)c(F)c(F)c(F)c3F)cc2)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F |
| Title of publication | Tripyrrin-armed isosmaragdyrins: synthesis, heterodinuclear coordination, and protonation-triggered helical inversion |
| Authors of publication | Li, Chengjie; Zhang, Kai; Ishida, Masatoshi; Li, Qizhao; Shimomura, Keito; Baryshnikov, Glib; Li, Xin; Savage, Mathew; Wu, Xin-Yan; Yang, Sihai; Furuta, Hiroyuki; Xie, Yongshu |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 2790 - 2795 |
| a | 11.6188 ± 0.0016 Å |
| b | 14.403 ± 0.0011 Å |
| c | 26.7956 ± 0.0017 Å |
| α | 82.937 ± 0.006° |
| β | 77.65 ± 0.008° |
| γ | 70.954 ± 0.009° |
| Cell volume | 4133.7 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2486 |
| Residual factor for significantly intense reflections | 0.1453 |
| Weighted residual factors for significantly intense reflections | 0.2787 |
| Weighted residual factors for all reflections included in the refinement | 0.3435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257287 (current) | 2020-10-06 | cif/ Updating files of 1557228, 1557229, 1557230, 1557231, 1557232 Original log message: Adding full bibliography for 1557228--1557232.cif. |
1557230.cif |
| 250211 | 2020-04-05 | cif/ Updating files of 1557228, 1557229, 1557230, 1557231, 1557232 Original log message: Adding full bibliography for 1557228--1557232.cif. |
1557230.cif |
| 247873 | 2020-02-05 | cif/ Adding structures of 1557228, 1557229, 1557230, 1557231, 1557232 via cif-deposit CGI script. |
1557230.cif |
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Users of the data should acknowledge the original authors of the
structural data.