Information card for entry 4135446

Structure parameters

• Formula: C26 H22 N6
• Calculated formula: C26 H22 N6
• 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: 7.1148 ± 0.0004 Å
• b: 8.2264 ± 0.0006 Å
• c: 9.7166 ± 0.0006 Å
• α: 73.803 ± 0.004°
• β: 88.59 ± 0.004°
• γ: 80.599 ± 0.004°
• Cell volume: 538.67 ± 0.06 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0702
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No