Information card for entry 1567658

Structure parameters

• Formula: C26 H34 N2 O4 S4
• Calculated formula: C26 H34 N2 O4 S4
• SMILES: c1(c(cc(cc1SCC)C(=O)OCC)SCC)/N=N/c1c(cc(cc1SCC)C(=O)OCC)SCC
• 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: 7.2152 ± 0.0002 Å
• b: 8.0923 ± 0.0003 Å
• c: 12.5451 ± 0.0004 Å
• α: 87.957 ± 0.003°
• β: 82.964 ± 0.003°
• γ: 66.841 ± 0.003°
• Cell volume: 668.32 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0252
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9995
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No