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Information card for entry 4037563
Preview
Coordinates | 4037563.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H30 F2 N8 O14 |
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Calculated formula | C36 H30 F2 N8 O14 |
SMILES | Fc1c(N(=O)=O)cc(N(=O)=O)c(NC2=C/C(=N\c3c(N(=O)=O)cc(N(=O)=O)c(F)c3)C(Nc3cc(OC)c(OC)c(OC)c3)=C/C2=N\c2cc(OC)c(OC)c(OC)c2)c1 |
Title of publication | Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles. |
Authors of publication | Pascal, Simon; Lavaud, Lucien; Azarias, Cloé; Varlot, Alexandre; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 3 |
Pages of publication | 1387 - 1397 |
a | 11.5522 ± 0.0007 Å |
b | 13.2766 ± 0.0006 Å |
c | 11.993 ± 0.0005 Å |
α | 90° |
β | 100.086 ± 0.005° |
γ | 90° |
Cell volume | 1810.99 ± 0.16 Å3 |
Cell temperature | 203.01 ± 0.1 K |
Ambient diffraction temperature | 203.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0599 |
Residual factor for significantly intense reflections | 0.0523 |
Weighted residual factors for significantly intense reflections | 0.1356 |
Weighted residual factors for all reflections included in the refinement | 0.143 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/4037563.html
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Users of the data should acknowledge the original authors of the
structural data.