Information card for entry 4135444

Structure parameters

• Formula: C31 H26 N6 O5
• Calculated formula: C31 H26 N6 O5
• Title of publication: Probing Atomistic Behavior To Unravel Dielectric Phenomena in Charge Transfer Cocrystals
• Authors of publication: Bhowal, Rohit; Balaraman, Anina Anju; Ghosh, Manasi; Dutta, Soma; Dey, Krishna Kishor; Chopra, Deepak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 28.799 ± 0.006 Å
• b: 7.2045 ± 0.0013 Å
• c: 28.78 ± 0.005 Å
• α: 90°
• β: 119.657 ± 0.005°
• γ: 90°
• Cell volume: 5189.1 ± 1.7 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.2068
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No