Information card for entry 1507793

Structure parameters

• Formula: C44 H36 Cl6 O8
• Calculated formula: C44 H36 Cl6 O8
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O=C(OCC)c1cc(C#Cc2c3ccccc3c(c3c2cccc3)C#Cc2cc(cc(c2)C(=O)OCC)C(=O)OCC)cc(c1)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: Zhou, Hui; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 24
• Pages of publication: 13052
• a: 9.0194 ± 0.0007 Å
• b: 10.271 ± 0.0012 Å
• c: 13.3188 ± 0.0011 Å
• α: 67.405 ± 0.005°
• β: 73.348 ± 0.003°
• γ: 64.216 ± 0.004°
• Cell volume: 1015.07 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No