Information card for entry 1573404

Structure parameters

• Formula: C65 H67 N5 P2
• Calculated formula: C65 H67 N5 P2
• SMILES: P1=N(=P/C(N1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=N\c1c(c(c(/N=N/c2ccccc2)c(c1C)C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Designing a visible light-mediated double photoswitch: a combination of biradical and azobenzene structural motifs that can be switched independently.
• Authors of publication: Pilopp, Yannic; Beer, Henrik; Bresien, Jonas; Michalik, Dirk; Villinger, Alexander; Schulz, Axel
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 876 - 888
• a: 10.8196 ± 0.0011 Å
• b: 21.236 ± 0.002 Å
• c: 24.229 ± 0.003 Å
• α: 90°
• β: 102.703 ± 0.003°
• γ: 90°
• Cell volume: 5430.7 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No