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Information card for entry 7132993
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Coordinates | 7132993.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C174 H256 N6 O34 S24 |
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Calculated formula | C126 H112 N6 O10.0002 |
Title of publication | Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation. |
Authors of publication | Shields, C. E.; Fellowes, T.; Slater, A. G.; Cooper, A. I.; Andrews, K. G.; Szczypiński, F T |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2024 |
Journal volume | 60 |
Journal issue | 47 |
Pages of publication | 6023 - 6026 |
a | 19.9064 ± 0.0002 Å |
b | 19.9064 ± 0.0002 Å |
c | 33.451 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 11479.6 ± 0.2 Å3 |
Cell temperature | 100.15 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 5 |
Space group number | 182 |
Hermann-Mauguin space group symbol | P 63 2 2 |
Hall space group symbol | P 6c 2c |
Residual factor for all reflections | 0.1987 |
Residual factor for significantly intense reflections | 0.1451 |
Weighted residual factors for significantly intense reflections | 0.3485 |
Weighted residual factors for all reflections included in the refinement | 0.3888 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7132993.html
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Users of the data should acknowledge the original authors of the
structural data.