Information card for entry 1567662

Structure parameters

• Formula: C16 H18 N2 S4
• Calculated formula: C16 H18 N2 S4
• Title of publication: Fast relaxing red and near-IR switchable azobenzenes with chalcogen and halogen substituents: periodic trends, tuneable thermal half-lives and chalcogen bonding.
• Authors of publication: Kerckhoffs, Aidan; Christensen, Kirsten E.; Langton, Matthew J.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 11551 - 11559
• a: 15.105 ± 0.0002 Å
• b: 7.8801 ± 0.0001 Å
• c: 28.9196 ± 0.0003 Å
• α: 90°
• β: 90.6804 ± 0.0012°
• γ: 90°
• Cell volume: 3442.03 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No