Information card for entry 4135452

Structure parameters

• Formula: C36 H26 N4 O5
• Calculated formula: C36 H26 N4 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: 15.03 ± 0.003 Å
• b: 7.6625 ± 0.0009 Å
• c: 25.365 ± 0.004 Å
• α: 90°
• β: 100.908 ± 0.013°
• γ: 90°
• Cell volume: 2868.4 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.5832
• Residual factor for significantly intense reflections: 0.1698
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.3806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No