Information card for entry 4125462

Structure parameters

• Formula: C48 H67 Br N25 O12
• Calculated formula: C48 H67 Br N25 O12
• Title of publication: Bambusuril as a One-Electron Donor for Photoinduced Electron Transfer to Methyl Viologen in Mixed Crystals.
• Authors of publication: Fiala, Tomas; Ludvíková, Lucie; Heger, Dominik; Švec, Jan; Slanina, Tomáš; Vetráková, L'ubica; Babiak, Michal; Nečas, Marek; Kulhánek, Petr; Klán, Petr; Sindelar, Vladimir
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2597 - 2603
• a: 19.3696 ± 0.0002 Å
• b: 15.3999 ± 0.0001 Å
• c: 24.2089 ± 0.0002 Å
• α: 90°
• β: 94.022 ± 0.001°
• γ: 90°
• Cell volume: 7203.49 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1574
• 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: No
• Has Fobs: No