Information card for entry 1558205

Structure parameters

• Formula: C18 H14.61 N2 O2
• Calculated formula: C18 H14.612 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: 8.21931 ± 0.00013 Å
• b: 9.84133 ± 0.00013 Å
• c: 10.95472 ± 0.00014 Å
• α: 92.4662 ± 0.0011°
• β: 108.006 ± 0.0013°
• γ: 114.464 ± 0.0014°
• Cell volume: 751.94 ± 0.02 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No