Information card for entry 4516422

Structure parameters

• Chemical name: '1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen'
• Formula: C40 H26 O2 S4
• Calculated formula: C40 H26 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: 10.2865 ± 0.0002 Å
• b: 11.2102 ± 0.0003 Å
• c: 14.1646 ± 0.0003 Å
• α: 110.297 ± 0.001°
• β: 91.049 ± 0.001°
• γ: 97.396 ± 0.001°
• Cell volume: 1515.72 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No