Information card for entry 1508231

Structure parameters

• Formula: C41 H35 Cl3 O8
• Calculated formula: C41 H35 Cl3 O8
• SMILES: O=C(OCC)c1cc(C#Cc2ccc(cc2)c2ccc(cc2)C#Cc2cc(cc(c2)C(=O)OCC)C(=O)OCC)cc(c1)C(=O)OCC.C(Cl)(Cl)Cl
• 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: 10.2725 ± 0.0002 Å
• b: 15.2009 ± 0.0003 Å
• c: 23.731 ± 0.0004 Å
• α: 90°
• β: 95.896 ± 0.001°
• γ: 90°
• Cell volume: 3686.02 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No