Information card for entry 7057880

Structure parameters

• Chemical name: 1,1',1'-(2,4,6-trihydroxybenzene-1,3,5-triyl)triethanone
• Formula: C12 H12 O6
• Calculated formula: C12 H12 O6
• Title of publication: A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory
• Authors of publication: Kwocz, Agnieszka; Jan Panek, Jarosław; Jezierska, Aneta; Hetmańczyk, Łukasz; Pawlukojć, Andrzej; Kochel, Andrzej; Lipkowski, Paweł; Filarowski, Aleksander
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19467
• a: 9.298 ± 0.003 Å
• b: 16.631 ± 0.004 Å
• c: 7.232 ± 0.003 Å
• α: 90°
• β: 106.9 ± 0.04°
• γ: 90°
• Cell volume: 1070 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No