Information card for entry 4509830

Structure parameters

• Formula: C33 H32 O8
• Calculated formula: C33 H32 O8
• SMILES: c1(cc(OCCCCCOc2cc(OCc3ccccc3)cc(c2)C(=O)O)cc(c1)C(=O)O)OCc1ccccc1
• Title of publication: Generation of Square-Shaped Cyclic Dimers vs Zigzag Hydrogen-Bonding Networks and Pseudoconformational Polymorphism of Tethered Benzoic Acids
• Authors of publication: Kohmoto, Shigeo; Kuroda, Yu; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5017
• a: 10.016 ± 0.006 Å
• b: 11.027 ± 0.007 Å
• c: 14.051 ± 0.008 Å
• α: 79.032 ± 0.008°
• β: 75.086 ± 0.008°
• γ: 67.286 ± 0.007°
• Cell volume: 1376.1 ± 1.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.2247
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No