Information card for entry 2220492

Structure parameters

• Chemical name: 2,2'-(<i>p</i>-Phenylenedimethylene)bis(propane-1,3-diol)
• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: OCC(Cc1ccc(cc1)CC(CO)CO)CO
• Title of publication: 2,2'-(<i>p</i>-Phenylenedimethylene)bis(propane-1,3-diol)
• Authors of publication: Gao, Yajun; Xi, Haitao; Sun, Xiaoqiang; Fu, Yongsheng; Liu, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o170
• a: 9.939 ± 0.006 Å
• b: 8.803 ± 0.005 Å
• c: 15.366 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.4 ± 1.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes