Information card for entry 4519440

Structure parameters

• Chemical name: dibenzo[b,d]thiophene:dibenzo[b,d]furan 0.46:0.54
• Formula: C12 H8 O0.54 S0.46
• Calculated formula: C12 H8 O0.545 S0.455
• Title of publication: Seeking Rules Governing Mixed Molecular Crystallization
• Authors of publication: Norbert M. Villeneuve; Joshua Dickman; Thierry Maris; Graeme M. Day; James D. Wuest
• Journal of publication: Crystal Growth & Design
• Year of publication: 2023
• Journal volume: 23
• Pages of publication: 273 - 288
• a: 7.7875 ± 0.0003 Å
• b: 18.9102 ± 0.0008 Å
• c: 5.8053 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 854.91 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes