Information card for entry 1550614

Structure parameters

• Formula: C60 H61.5 F0.5 N3 P2
• Calculated formula: C60 H61.5 F0.5 N3 P2
• SMILES: P1C(N(P=N=1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)=Nc1c(cccc1C)C.Fc1ccccc1
• Title of publication: A chemical reaction controlled by light-activated molecular switches based on hetero-cyclopentanediyls
• Authors of publication: Schulz, Axel; Bresien, Jonas; Kroeger-Badge, Thomas; Lochbrunner, Stefan; Michalik, Dirk; Müller, Henrik; Zander, Edgar
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.5944 ± 0.0006 Å
• b: 12.9038 ± 0.0008 Å
• c: 20.3409 ± 0.0013 Å
• α: 85.38 ± 0.002°
• β: 82.564 ± 0.002°
• γ: 66.245 ± 0.002°
• Cell volume: 2522.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No