Information card for entry 1508229

Structure parameters

• Formula: C26 H26 O8
• Calculated formula: C26 H26 O8
• SMILES: c1c(cc(cc1C(=O)OCC)C#Cc1cc(cc(c1)C(=O)OCC)C(=O)OCC)C(=O)OCC
• Title of publication: Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids
• Authors of publication: Hui Zhou; Thierry Maris; James D. Wuest
• Journal of publication: J. Phys. Chem. C
• Year of publication: 2012
• Journal volume: 116
• Pages of publication: 13052 - 13062
• a: 9.3227 ± 0.0001 Å
• b: 10.6215 ± 0.0002 Å
• c: 13.2099 ± 0.0002 Å
• α: 76.492 ± 0.001°
• β: 69.406 ± 0.001°
• γ: 78.765 ± 0.002°
• Cell volume: 1181.44 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0415
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No