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Information card for entry 1557228
Preview
| Coordinates | 1557228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C101 H48 F40 N12 Ni O7 |
|---|---|
| Calculated formula | C101 H48 F40 N12 Ni O7 |
| SMILES | [Ni]123n4c(C(=O)c5c(F)c(F)c(F)c(F)c5F)ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(C1C=C2C(OC)([N]3=1)c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(cc1)=C(c1[nH]c(cc21)C(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C |
| 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 | 27.571 ± 0.003 Å |
| b | 19.7599 ± 0.0018 Å |
| c | 19.1951 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10457.5 ± 1.8 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1557228.cif |
| 250211 | 2020-04-05 | cif/ Updating files of 1557228, 1557229, 1557230, 1557231, 1557232 Original log message: Adding full bibliography for 1557228--1557232.cif. |
1557228.cif |
| 247873 | 2020-02-05 | cif/ Adding structures of 1557228, 1557229, 1557230, 1557231, 1557232 via cif-deposit CGI script. |
1557228.cif |
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Users of the data should acknowledge the original authors of the
structural data.