Information card for entry 4516423

Structure parameters

• Formula: C44 H38 O4 S4
• Calculated formula: C44 H38 O4 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: 8.3313 ± 0.0002 Å
• b: 10.0446 ± 0.0003 Å
• c: 12.0894 ± 0.0003 Å
• α: 68.703 ± 0.002°
• β: 76.808 ± 0.002°
• γ: 87.818 ± 0.002°
• Cell volume: 916.61 ± 0.04 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: 0.0467
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No