Information card for entry 1558237

Structure parameters

• Formula: C17.54 H15.54 N2.46 O2
• Calculated formula: C17.542 H15.542 N2.458 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: 8.13099 ± 0.00012 Å
• b: 9.90773 ± 0.00012 Å
• c: 10.90319 ± 0.00014 Å
• α: 93.353 ± 0.001°
• β: 107.021 ± 0.0013°
• γ: 114.161 ± 0.0013°
• Cell volume: 750.13 ± 0.02 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No