Information card for entry 1566958

Structure parameters

• Formula: C5 H11 B O3
• Calculated formula: C5 H11 B O3
• Title of publication: Clarification of Cross-Linkage Structure in Boric Acid Doped Poly(vinyl alcohol) and Its Model Compound As Studied by an Organized Combination of X-ray Single-Crystal Structure Analysis, Raman Spectroscopy, and Density Functional Theoretical Calculation
• Authors of publication: Itou, Takahiko; Kitai, Hideyuki; Shimazu, Akira; Miyazaki, Tsukasa; Tashiro, Kohji
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 22
• Pages of publication: 6032 - 6037
• a: 14.303 ± 0.01 Å
• b: 13.119 ± 0.009 Å
• c: 7.702 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1445.2 ± 1.7 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 2.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No