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Information card for entry 4002755
Preview
Coordinates | 4002755.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H44 N2 O8 |
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Calculated formula | C32 H44 N2 O8 |
SMILES | C1(=O)NC(=C2C(=O)NC(=C12)c1ccco1)c1ccco1.C(=O)(O)CCCCCCCC.C(=O)(CCCCCCCC)O |
Title of publication | H-Bonding Control of Supramolecular Ordering of Diketopyrrolopyrroles |
Authors of publication | Fu, Chaoying; Beldon, Patrick J.; Perepichka, Dmitrii F. |
Journal of publication | Chemistry of Materials |
Year of publication | 2017 |
Journal volume | 29 |
Journal issue | 7 |
Pages of publication | 2979 |
a | 5.2636 ± 0.0002 Å |
b | 8.2569 ± 0.0003 Å |
c | 18.3521 ± 0.0006 Å |
α | 78.975 ± 0.0015° |
β | 85.35 ± 0.0016° |
γ | 85.965 ± 0.0016° |
Cell volume | 779.08 ± 0.05 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1048 |
Residual factor for significantly intense reflections | 0.0799 |
Weighted residual factors for significantly intense reflections | 0.2165 |
Weighted residual factors for all reflections included in the refinement | 0.2435 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
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/4002755.html
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Users of the data should acknowledge the original authors of the
structural data.