Information card for entry 4516432

Structure parameters

• Chemical name: '1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen diethylamine disolvate'
• Formula: C48 H48 N2 O2 S4
• Calculated formula: C48 H48 N2 O2 S4
• 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: 10.5048 ± 0.0005 Å
• b: 9.6623 ± 0.0004 Å
• c: 20.7737 ± 0.0008 Å
• α: 90°
• β: 100.769 ± 0.002°
• γ: 90°
• Cell volume: 2071.41 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No