Information card for entry 4516424

Structure parameters

• Chemical name: '1,1,4,4-Tetra(benzo[b]thien-2-yl)but-2-yne-1,4-diol pyrrolidine disolvate'
• Formula: C36 H22 O2 S4
• Calculated formula: C36 H22 O2 S4
• SMILES: c1(sc2c(c1)cccc2)C(O)(C#CC(c1cc2ccccc2s1)(c1sc2c(c1)cccc2)O)c1cc2ccccc2s1
• Title of publication: Crystalline Inclusion of Wheel-and-Axle Diol Hosts Featuring Benzo[b]thiophene Units as a Lateral Construction Element
• Authors of publication: Katzsch, Felix; Gruber, Tobias; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 5047
• a: 10.3085 ± 0.0004 Å
• b: 8.6898 ± 0.0003 Å
• c: 23.6723 ± 0.001 Å
• α: 90°
• β: 99.378 ± 0.002°
• γ: 90°
• Cell volume: 2092.19 ± 0.14 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: 0.0547
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No