Information card for entry 1567659

Structure parameters

• Formula: C24 H30 F2 N4 O4
• Calculated formula: C24 H30 F2 N4 O4
• SMILES: N(/c1ccc(cc1F)CNC(=O)OC(C)(C)C)=N\c1ccc(cc1F)CNC(=O)OC(C)(C)C
• 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: 10.1072 ± 0.0007 Å
• b: 11.4012 ± 0.0008 Å
• c: 11.5402 ± 0.0009 Å
• α: 94.868 ± 0.006°
• β: 95.841 ± 0.006°
• γ: 112.726 ± 0.007°
• Cell volume: 1208.99 ± 0.17 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: 0.076
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections: 0.1584
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9792
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No