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Information card for entry 2102212
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Coordinates | 2102212.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | diethylstilbestrol 1-propanol solvate dihydrate (1/1/2) |
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Formula | C21 H32 O5 |
Calculated formula | C21.006 H32.014 O5 |
Title of publication | Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example |
Authors of publication | Görbitz, Carl Henrik; Hersleth, Hans-Petter |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2000 |
Journal volume | 56 |
Journal issue | 6 |
Pages of publication | 1094 - 1102 |
a | 7.7102 ± 0.0002 Å |
b | 8.9295 ± 0.0002 Å |
c | 15.4299 ± 0.0003 Å |
α | 94.337 ± 0.001° |
β | 100.071 ± 0.001° |
γ | 98.291 ± 0.001° |
Cell volume | 1029.46 ± 0.04 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0584 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.1101 |
Weighted residual factors for all reflections included in the refinement | 0.1219 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/2102212.html
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Users of the data should acknowledge the original authors of the
structural data.