Information card for entry 1567985

Structure parameters

• Formula: C265 H237 F18 Mo18 N29 O62 P8 S6
• Calculated formula: C223 H174 F18 Mo18 N8 O62 P8 S6
• Title of publication: A photo-switchable molecular capsule: sequential photoinduced processes
• Authors of publication: Choudhari, Manjiri; Xu, Jingjing; McKay, Alasdair I.; Guerrin, Clément; Forsyth, Craig; Ma, Howard Z.; Goerigk, Lars; O'Hair, Richard A. J.; Bonnefont, Antoine; Ruhlmann, Laurent; Aloise, Stephane; Ritchie, Chris
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 28.6129 ± 0.0002 Å
• b: 15.7456 ± 0.0001 Å
• c: 64.158 ± 0.0004 Å
• α: 90°
• β: 94.437 ± 0.001°
• γ: 90°
• Cell volume: 28818.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No