Information card for entry 4509433

Structure parameters

• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: c1(c(c(CO)cc(c1)C(=O)O)OC)CO
• 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: 4.3526 ± 0.0004 Å
• b: 16.5467 ± 0.0017 Å
• c: 13.4482 ± 0.0014 Å
• α: 90°
• β: 93.818 ± 0.001°
• γ: 90°
• Cell volume: 966.41 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0517
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.51
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No