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Information card for entry 1571827
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Coordinates | 1571827.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) |
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Formula | C123.96 H93.85 I18 N36 O2.16 Zn9 |
Calculated formula | C123.958 H93.8476 I18.0004 N36 O2.1576 Zn9.0002 |
Title of publication | Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. |
Authors of publication | Carroll, Robert C.; Coles, Simon J. |
Journal of publication | IUCrJ |
Year of publication | 2024 |
Journal volume | 11 |
Journal issue | 4 |
a | 78.371 ± 0.002 Å |
b | 14.9291 ± 0.0004 Å |
c | 41.6991 ± 0.0013 Å |
α | 90° |
β | 99.869 ± 0.003° |
γ | 90° |
Cell volume | 48066 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1677 |
Residual factor for significantly intense reflections | 0.132 |
Weighted residual factors for significantly intense reflections | 0.372 |
Weighted residual factors for all reflections included in the refinement | 0.3966 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1571827.html
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Users of the data should acknowledge the original authors of the
structural data.