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Information card for entry 1518424
Preview
| Coordinates | 1518424.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H19 Cu F25 N6 O2 |
|---|---|
| Calculated formula | C61 H19 Cu F25 N6 O2 |
| SMILES | [Cu]123n4c(OC)ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(c1[n]3c(cc1)=C(c1nc(cc1)=C(c1[nH]c(OC)cc1)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 |
| Title of publication | Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles. |
| Authors of publication | Zhang, Kai; Wei, Pingchun; Li, Xin; Ågren, Hans; Xie, Yongshu |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6354 - 6357 |
| a | 15.04 ± 0.0013 Å |
| b | 15.1401 ± 0.0014 Å |
| c | 16.0989 ± 0.0015 Å |
| α | 98.35 ± 0.002° |
| β | 97.875 ± 0.002° |
| γ | 118.146 ± 0.003° |
| Cell volume | 3108.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2337 |
| Residual factor for significantly intense reflections | 0.1094 |
| Weighted residual factors for significantly intense reflections | 0.2378 |
| Weighted residual factors for all reflections included in the refinement | 0.2737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518424.cif |
| 131523 | 2015-02-08 | cif/ Updating files of 1518423, 1518424, 1518425 Original log message: Adding full bibliography for 1518423--1518425.cif. |
1518424.cif |
| 128692 | 2014-12-13 | cif/ Adding structures of 1518424 via cif-deposit CGI script. |
1518424.cif |
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