Information card for entry 4135448

Structure parameters

• Formula: C44 H25 N11
• Calculated formula: C44 H25 N11
• 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: 8.4913 ± 0.001 Å
• b: 12.9191 ± 0.0013 Å
• c: 17.326 ± 0.002 Å
• α: 79.92 ± 0.007°
• β: 77.96 ± 0.008°
• γ: 73.429 ± 0.007°
• Cell volume: 1768.1 ± 0.4 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1853
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No