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Information card for entry 7132995
Preview
Coordinates | 7132995.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C342 H393 N12 O80.01 |
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Calculated formula | C252 H213 N12 O20.01 |
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 | 21.4803 ± 0.001 Å |
b | 27.0745 ± 0.0012 Å |
c | 29.3858 ± 0.0017 Å |
α | 94.133 ± 0.004° |
β | 108.263 ± 0.004° |
γ | 112.968 ± 0.004° |
Cell volume | 14568.6 ± 1.5 Å3 |
Cell temperature | 100.15 K |
Ambient diffraction temperature | 100.15 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 | 0.1763 |
Residual factor for significantly intense reflections | 0.1324 |
Weighted residual factors for significantly intense reflections | 0.3782 |
Weighted residual factors for all reflections included in the refinement | 0.4083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.406 |
Diffraction radiation wavelength | 0.6889 Å |
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/7132995.html
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Users of the data should acknowledge the original authors of the
structural data.