Information card for entry 7232676

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: 5.335 ± 0.0009 Å
• b: 9.684 ± 0.0012 Å
• c: 16.482 ± 0.0018 Å
• α: 73.861 ± 0.005°
• β: 84.239 ± 0.007°
• γ: 88.632 ± 0.009°
• Cell volume: 813.83 ± 0.19 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.5636 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No