Information card for entry 7232677

Structure parameters

• Formula: C36 H44 N2 O2 S2
• Calculated formula: C36 H44 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: 9.1924 ± 0.0004 Å
• b: 18.5092 ± 0.0008 Å
• c: 29.8277 ± 0.0012 Å
• α: 98.893 ± 0.002°
• β: 94.559 ± 0.002°
• γ: 90.651 ± 0.002°
• Cell volume: 4996.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No