Information card for entry 4516426

Structure parameters

• Chemical name: '1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen dimethyl formamide disolvate'
• Formula: C46 H40 N2 O4 S4
• Calculated formula: C46 H40 N2 O4 S4
• SMILES: c1(sc2c(c1)cccc2)C(c1sc2c(c1)cccc2)(O)c1ccc(C(c2cc3ccccc3s2)(c2sc3c(c2)cccc3)O)cc1.C(=O)N(C)C.C(=O)N(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: 12.2921 ± 0.0003 Å
• b: 6.4611 ± 0.0001 Å
• c: 25.126 ± 0.0006 Å
• α: 90°
• β: 96.924 ± 0.001°
• γ: 90°
• Cell volume: 1980.97 ± 0.07 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: 0.0411
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No