Information card for entry 1558229

Structure parameters

• Formula: C17.6 H15.6 N2.4 O2
• Calculated formula: C17.604 H15.604 N2.396 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: 8.0377 ± 0.0003 Å
• b: 9.8551 ± 0.0004 Å
• c: 10.8773 ± 0.0003 Å
• α: 92.913 ± 0.004°
• β: 107.077 ± 0.003°
• γ: 114.297 ± 0.003°
• Cell volume: 735.96 ± 0.05 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: 0.0378
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No