Information card for entry 7124370

Structure parameters

• Formula: C66 H75.2 N31 O29.6 Zn0.5
• Calculated formula: C66 H75.2 N31 O29.6 Zn0.5
• Title of publication: A single-crystal-to-single-crystal transformation affording photochromic 3D MORF crystals
• Authors of publication: Yang, Xue; Giorgi, Michel; Karoui, Hakim; Gigmes, Didier; Hornebecq, Virginie; Ouari, Olivier; Kermagoret, Anthony; Bardelang, David
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 46.597 ± 0.003 Å
• b: 46.046 ± 0.007 Å
• c: 14.9947 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32173 ± 6 ų
• Cell temperature: 125 ± 0.1 K
• Ambient diffraction temperature: 125 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.1272
• Weighted residual factors for significantly intense reflections: 0.3584
• Weighted residual factors for all reflections included in the refinement: 0.3893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No