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Information card for entry 1571821
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Coordinates | 1571821.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 | C127.68 H101.08 I18 N36 O2.2 Zn9 |
Calculated formula | C127.681 H101.082 I17.9998 N36 O2.2029 Zn8.9999 |
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 | 78.299 ± 0.004 Å |
b | 14.9565 ± 0.0003 Å |
c | 41.6827 ± 0.0016 Å |
α | 90° |
β | 99.929 ± 0.004° |
γ | 90° |
Cell volume | 48083 ± 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 | 0.2027 |
Residual factor for significantly intense reflections | 0.1602 |
Weighted residual factors for significantly intense reflections | 0.4183 |
Weighted residual factors for all reflections included in the refinement | 0.4444 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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/1571821.html
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Users of the data should acknowledge the original authors of the
structural data.