Information card for entry 2213540

Structure parameters

• Chemical name: Hexakis(hydroxymethyl)benzene
• Formula: C12 H18 O6
• Calculated formula: C12 H18 O6
• SMILES: OCc1c(CO)c(CO)c(c(c1CO)CO)CO
• Title of publication: Hexakis(hydroxymethyl)benzene
• Authors of publication: Rothenberger, Alexander; Ponikiewski, Lukasz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2636 - o2637
• a: 4.5946 ± 0.0009 Å
• b: 8.9294 ± 0.0018 Å
• c: 13.452 ± 0.003 Å
• α: 90°
• β: 95.5 ± 0.03°
• γ: 90°
• Cell volume: 549.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes