Information card for entry 2012013

Structure parameters

• Chemical name: 1,2,4,5-Tetrahydroxybenzene monohydrate
• Formula: C6 H8 O5
• Calculated formula: C6 H8 O5
• SMILES: Oc1cc(O)c(cc1O)O.O
• Title of publication: Comparison of conventional and synchrotron X-ray structure determinations of the adduct 1,2,4,5-tetrahydroxybenzene‒2,5-dihydroxy-1,4-benzoquinone (1/1) and a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene monohydrate
• Authors of publication: Jene, Paul G.; Pernin, Christopher G.; Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 730 - 734
• a: 13.487 ± 0.003 Å
• b: 3.647 ± 0.001 Å
• c: 13.506 ± 0.003 Å
• α: 90°
• β: 102.33 ± 0.03°
• γ: 90°
• Cell volume: 649 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• 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: 0.055
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes