Information card for entry 1567655

Structure parameters

• Formula: C24 H28 Br4 N4 O4
• Calculated formula: C24 H28 Br4 N4 O4
• SMILES: c1(c(cc(CNC(=O)OC(C)(C)C)cc1Br)Br)/N=N/c1c(cc(cc1Br)CNC(=O)OC(C)(C)C)Br
• 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: 20.6359 ± 0.0004 Å
• b: 5.1809 ± 0.0001 Å
• c: 27.7349 ± 0.0006 Å
• α: 90°
• β: 104.528 ± 0.002°
• γ: 90°
• Cell volume: 2870.4 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1565
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No