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Information card for entry 2105709
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Coordinates | 2105709.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | S,S-1,2-dicyclohexylethane-1,2-diol |
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Formula | C14 H26 O2 |
Calculated formula | C14 H26 O2 |
SMILES | O[C@H]([C@H](C1CCCCC1)O)C1CCCCC1 |
Title of publication | S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule |
Authors of publication | Patrick, Brian O.; Brock, Carolyn Pratt |
Journal of publication | Acta Crystallographica, Section B: Structural Science |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 3 |
Pages of publication | 488 - 497 |
a | 5.4816 ± 0.0006 Å |
b | 41.262 ± 0.006 Å |
c | 11.954 ± 0.002 Å |
α | 90° |
β | 90.39 ± 0.01° |
γ | 90° |
Cell volume | 2703.7 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.062 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.082 |
Weighted residual factors for all reflections included in the refinement | 0.089 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 2100480 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
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