Information card for entry 1558248

Structure parameters

• Formula: C17.35 H14 N2.65 O2
• Calculated formula: C17.354 H14 N2.648 O2
• Title of publication: Controlling thermal expansion within mixed cocrystals by tuning molecular motion capability
• Authors of publication: Ding, Xiaodan; Unruh, Daniel K.; Groeneman , Ryan; Hutchins, Kristin M.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.13293 ± 0.00019 Å
• b: 9.7619 ± 0.0002 Å
• c: 10.9275 ± 0.0003 Å
• α: 92.167 ± 0.002°
• β: 107.99 ± 0.002°
• γ: 114.537 ± 0.002°
• Cell volume: 736.68 ± 0.04 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No