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Information card for entry 1571869
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Coordinates | 1571869.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 | C87.95 H67.9 I12 N24 O2.58 Zn6 |
Calculated formula | C87.9552 H67.8984 I11.9998 N24 O2.574 Zn5.9999 |
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 | 31.4491 ± 0.0006 Å |
b | 15.0235 ± 0.0002 Å |
c | 34.215 ± 0.0005 Å |
α | 90° |
β | 101.68 ± 0.002° |
γ | 90° |
Cell volume | 15831 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.0964 |
Residual factor for significantly intense reflections | 0.0803 |
Weighted residual factors for significantly intense reflections | 0.247 |
Weighted residual factors for all reflections included in the refinement | 0.2602 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/1571869.html
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Users of the data should acknowledge the original authors of the
structural data.