Information card for entry 7207099

Structure parameters

• Formula: C13.5 H21 O3
• Calculated formula: C13.5 H22.5 O3
• Title of publication: Solid state supramolecular assemblies of triol podands through H-bonds
• Authors of publication: Cîrcu, Monica; Paşcanu, Vlad; Soran, Albert; Braun, Beatrice; Terec, Anamaria; Socaci, Crina; Grosu, Ion
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 632
• a: 15.8078 ± 0.0004 Å
• b: 15.8078 ± 0.0004 Å
• c: 9.2047 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1991.97 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No