Information card for entry 4127762

Structure parameters

• Common name: BDT MAPB cryst
• Formula: C63 H47 N3 O S2
• Calculated formula: C63 H47 N3 O S2
• Title of publication: Switching on and off Interlayer Correlations and Porosity in 2D Covalent Organic Frameworks.
• Authors of publication: Sick, Torben; Rotter, Julian M.; Reuter, Stephan; Kandambeth, Sharath; Bach, Nicolai N.; Döblinger, Markus; Merz, Julia; Clark, Timothy; Marder, Todd B.; Bein, Thomas; Medina, Dana D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12570 - 12581
• a: 9.4004 ± 0.0004 Å
• b: 11.0528 ± 0.0005 Å
• c: 24.834 ± 0.001 Å
• α: 85.538 ± 0.002°
• β: 84.11 ± 0.001°
• γ: 65.666 ± 0.001°
• Cell volume: 2336.83 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No