Information card for entry 4135447

Structure parameters

• Formula: C23 H23 N5 O4
• Calculated formula: C23 H23 N5 O4
• 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: 31.2029 ± 0.0011 Å
• b: 6.8944 ± 0.0003 Å
• c: 19.5728 ± 0.0008 Å
• α: 90°
• β: 99.506 ± 0.002°
• γ: 90°
• Cell volume: 4152.8 ± 0.3 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: 0.0866
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No