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Information card for entry 7155392
Preview
Coordinates | 7155392.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C94 H30 F38 N8 O4 |
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Calculated formula | C94 H30 F38 N8 O4 |
SMILES | C12=NC3=C(c4ccc([nH]4)C(=c4nc(cc4)C(=c4[nH]c(=C2c2c(c(c(c(c2F)F)F)F)F)cc4)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(OC3(C1=O)C13C(C4C(=c5[nH]c(=C(c6nc(=C(c7ccc(C(=C1N=4)c1c(O3)c(c(c(c1F)F)F)F)[nH]7)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F)cc5)c1c(c(c(c(c1F)F)F)F)F)=O)c(c(c(c2F)F)F)F.CCCCCC |
Title of publication | Oxidations of chromene-annulated chlorins. |
Authors of publication | Hewage, Nisansala; Zeller, Matthias; Brückner, Christian |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2017 |
Journal volume | 15 |
Journal issue | 2 |
Pages of publication | 396 - 407 |
a | 13.7073 ± 0.0006 Å |
b | 13.9417 ± 0.0006 Å |
c | 41.647 ± 0.002 Å |
α | 90° |
β | 90.131 ± 0.0016° |
γ | 90° |
Cell volume | 7958.8 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0648 |
Residual factor for significantly intense reflections | 0.0581 |
Weighted residual factors for significantly intense reflections | 0.1565 |
Weighted residual factors for all reflections included in the refinement | 0.1602 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7155392.html
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Users of the data should acknowledge the original authors of the
structural data.