Information card for entry 4127761

Structure parameters

• Common name: TS462-BDTOEt-MAPB
• Formula: C71 H63 Cl3 N4 O4 S2
• Calculated formula: C71 H63 Cl3 N4 O4 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: 10.0629 ± 0.0019 Å
• b: 12.379 ± 0.003 Å
• c: 25.104 ± 0.005 Å
• α: 86.773 ± 0.007°
• β: 81.159 ± 0.007°
• γ: 78.54 ± 0.007°
• Cell volume: 3027.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No