Information card for entry 7232673

Structure parameters

• Formula: C38 H48 N2 O2 S2
• Calculated formula: C38 H48 N2 O2 S2
• Title of publication: Structure‒property relationships in aromatic thioethers featuring aggregation-induced emission: solid-state structures and theoretical analysis
• Authors of publication: Saccone, Marco; Riebe, Steffen; Stelzer, Jacqueline; Wölper, Christoph; Daniliuc, Constantin G.; Voskuhl, Jens; Giese, Michael
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3097
• a: 15.1625 ± 0.0009 Å
• b: 10.8096 ± 0.0006 Å
• c: 43.139 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7070.5 ± 0.8 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No