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Information card for entry 1531035
Preview
| Coordinates | 1531035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C93 H37 Cu F35 N14 |
|---|---|
| Calculated formula | C93 H37 Cu F35 N14 |
| SMILES | [Cu]123[n]4c5ccc4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c(cc1)C(=c1[nH]c(cc1)=C(c1nc(cc1)=C(c1cn(cc1)c1[nH]ccc1C=5c1c(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.C(#N)C.C(#N)C.C(#N)C.C(#N)C.CC#N.N#CC |
| Title of publication | Synthesis of a Neo-Confused Octaphyrin and the Formation of Its Mononuclear Complexes. |
| Authors of publication | Zhang, Kai; Zhang, Junda; Li, Xin; Guo, Rui; Ågren, Hans; Ou, Zhongping; Ishida, Masatoshi; Furuta, Hiroyuki; Xie, Yongshu |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4806 - 4809 |
| a | 16.017 ± 0.003 Å |
| b | 18.231 ± 0.003 Å |
| c | 18.359 ± 0.003 Å |
| α | 115.519 ± 0.003° |
| β | 101.669 ± 0.003° |
| γ | 92.884 ± 0.003° |
| Cell volume | 4680.3 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.205 |
| Weighted residual factors for all reflections included in the refinement | 0.2318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1531035.cif |
| 160566 | 2015-10-06 | cif/ Updating files of 1531035, 1531036 Original log message: Adding full bibliography for 1531035--1531036.cif. |
1531035.cif |
| 156304 | 2015-09-15 | cif/ Adding structures of 1531035 via cif-deposit CGI script. |
1531035.cif |
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Users of the data should acknowledge the original authors of the
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