Information card for entry 1550932

Structure parameters

• Formula: C18.5 H21.5 B0.5 F2 N O2 S
• Calculated formula: C18.5 H21.5 B0.5 F2 N O2 S
• Title of publication: Threading-gated photochromism in [2]pseudorotaxanes
• Authors of publication: Baggi, Giorgio; Casimiro, Lorenzo; Baroncini, Massimo; Silvi, Serena; Credi, Alberto; Loeb, Stephen J.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.0211 ± 0.0004 Å
• b: 11.5905 ± 0.0006 Å
• c: 20.2484 ± 0.0011 Å
• α: 93.738 ± 0.002°
• β: 92.017 ± 0.002°
• γ: 103.011 ± 0.002°
• Cell volume: 1827.82 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.01 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No