Information card for entry 1558201

Structure parameters

• Formula: C18 H14.58 N2 O2
• Calculated formula: C18 H14.582 N2 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: 8.20354 ± 0.00016 Å
• b: 9.82973 ± 0.00015 Å
• c: 10.95062 ± 0.00015 Å
• α: 92.3825 ± 0.0012°
• β: 108.058 ± 0.0014°
• γ: 114.49 ± 0.0017°
• Cell volume: 749.11 ± 0.03 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No