Information card for entry 1501601

Structure parameters

• Formula: C54 H66 O21 S6
• Calculated formula: C54 H66 O21 S6
• SMILES: S(=O)(=O)(OCC(COCC(COS(=O)(=O)c1ccc(cc1)C)(COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C)(COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C.OC.OC
• Title of publication: Molecular Tectonics. Dendritic Construction of Porous Hydrogen-Bonded Networks
• Authors of publication: Laliberté, Dominic; Maris, Thierry; Sirois, Ariane; Wuest, James D.
• Journal of publication: Organic Letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 25
• Pages of publication: 4787 - 4790
• a: 14.1959 ± 0.0019 Å
• b: 14.724 ± 0.002 Å
• c: 17.312 ± 0.002 Å
• α: 67.503 ± 0.003°
• β: 67.112 ± 0.004°
• γ: 88.948 ± 0.004°
• Cell volume: 3043.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No