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Information card for entry 1531035
Preview
Coordinates | 1531035.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C93 H37 Cu F35 N14 |
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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 |
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The link is: https://www.crystallography.net/1531035.html
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