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Information card for entry 2014866
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Coordinates | 2014866.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (1S*,2S*,4S*,5S*)Cyclohexane-1,2,4,5-tetrol monohydrate |
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Formula | C6 H14 O5 |
Calculated formula | C6 H14 O5 |
SMILES | O[C@H]1C[C@H](O)[C@H](C[C@@H]1O)O.O |
Title of publication | (1<i>S</i>*,2<i>S</i>*,4<i>S</i>*,5<i>S</i>*)-Cyclohexane-1,2,4,5-tetrol monohydrate |
Authors of publication | Goverdhan Mehta; Saikat Sen; Siddharth Dey |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 6 |
Pages of publication | o358 - o360 |
a | 10.675 ± 0.002 Å |
b | 7.3502 ± 0.0015 Å |
c | 5.1968 ± 0.0011 Å |
α | 90° |
β | 103.877 ± 0.003° |
γ | 90° |
Cell volume | 395.86 ± 0.14 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0333 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.082 |
Weighted residual factors for all reflections included in the refinement | 0.0822 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2014866.html
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