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Information card for entry 1571837
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Coordinates | 1571837.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 | C122.39 H90.76 I18 N36 O2.14 Zn9 |
Calculated formula | C122.389 H90.7644 I18.0002 N36 O2.1456 Zn9.0001 |
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 | 78.142 ± 0.004 Å |
b | 14.9754 ± 0.0002 Å |
c | 41.6691 ± 0.0013 Å |
α | 90° |
β | 99.702 ± 0.004° |
γ | 90° |
Cell volume | 48064 ± 3 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 | 0.1697 |
Residual factor for significantly intense reflections | 0.1401 |
Weighted residual factors for significantly intense reflections | 0.3562 |
Weighted residual factors for all reflections included in the refinement | 0.3743 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Diffraction radiation X-ray symbol | K-L~3~ |
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/1571837.html
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Users of the data should acknowledge the original authors of the
structural data.