Information card for entry 2018027

Structure parameters

• Common name: 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate
• Chemical name: 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate
• Formula: C18 H20 O10
• Calculated formula: C18 H20 O10
• SMILES: Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O.O.O.O.O
• Title of publication: 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate: a new form of an important starting material for supramolecular chemistry and covalent organic frameworks
• Authors of publication: Thébault, Frédéric; Öhrström, Lars; Haukka, Matti
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o143 - o145
• a: 14.2694 ± 0.0008 Å
• b: 16.5639 ± 0.0008 Å
• c: 7.2237 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.37 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes