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Information card for entry 2102859
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Coordinates | 2102859.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | rac-trans-1,2-cyclohexanediol |
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Formula | C6 H12 O2 |
Calculated formula | C6 H12 O2 |
SMILES | O[C@@H]1CCCC[C@H]1O.O[C@H]1CCCC[C@@H]1O |
Title of publication | Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol |
Authors of publication | Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 3 |
Pages of publication | 433 - 447 |
a | 18.321 ± 0.003 Å |
b | 10.015 ± 0.002 Å |
c | 7.201 ± 0.002 Å |
α | 90° |
β | 95.28 ± 0.02° |
γ | 90° |
Cell volume | 1315.7 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0504 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.0945 |
Weighted residual factors for all reflections included in the refinement | 0.1018 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/2102859.html
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