Information card for entry 2238002

Structure parameters

• Chemical name: 5,5'-(Ethyne-1,2-diyl)diisophthalic acid dimethyl sulfoxide tetrasolvate
• Formula: C26 H34 O12 S4
• Calculated formula: C26 H34 O12 S4
• SMILES: OC(=O)c1cc(C#Cc2cc(cc(c2)C(=O)O)C(=O)O)cc(c1)C(=O)O.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C
• Title of publication: 5,5'-(Ethyne-1,2-diyl)diisophthalic acid dimethyl sulfoxide tetrasolvate
• Authors of publication: Münch, Alexander S.; Katzsch, Felix; Weber, Edwin; Mertens, Florian O. R. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o908 - o909
• a: 8.1406 ± 0.0002 Å
• b: 8.7328 ± 0.0002 Å
• c: 21.4351 ± 0.0005 Å
• α: 90°
• β: 95.97 ± 0.001°
• γ: 90°
• Cell volume: 1515.56 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes