Information card for entry 4509435

Structure parameters

• Formula: C16.6 H18.4 O5.6
• Calculated formula: C16.6 H18.4 O5.6
• Title of publication: Hydrogen-Bonded Dimers of 3,5-Bis(hydroxymethyl)benzoic Acids: Novel Supramolecular Tectons
• Authors of publication: Kohmoto, Shigeo; Kuroda, Yu; Someya, Yasunobu; Kishikawa, Keiki; Masu, Hyuma; Yamaguchi, Kentaro; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 3457
• a: 9.3413 ± 0.0011 Å
• b: 11.8109 ± 0.0014 Å
• c: 21.76 ± 0.003 Å
• α: 87.034 ± 0.002°
• β: 81.17 ± 0.002°
• γ: 69.384 ± 0.002°
• Cell volume: 2220.4 ± 0.5 ų
• Cell temperature: 15 K
• Ambient diffraction temperature: 15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No