Information card for entry 4516428

Structure parameters

• Chemical name: '1,1,4,4-Tetra(benzo[b]thien-2-yl)but-2-yne-1,4-diol dimethyl formamide disolvate'
• Formula: C42 H36 N2 O4 S4
• Calculated formula: C42 H36 N2 O4 S4
• SMILES: OC(c1sc2c(c1)cccc2)(c1sc2c(c1)cccc2)C#CC(O)(c1sc2c(c1)cccc2)c1sc2c(c1)cccc2.O=CN(C)C.O=CN(C)C
• 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: 13.8602 ± 0.0004 Å
• b: 13.4898 ± 0.0004 Å
• c: 20.883 ± 0.0005 Å
• α: 90°
• β: 102.707 ± 0.001°
• γ: 90°
• Cell volume: 3808.89 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No