Information card for entry 1558241

Structure parameters

• Formula: C16.46 H14.46 N3.54 O2
• Calculated formula: C16.46 H14.46 N3.54 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: 7.98898 ± 0.00012 Å
• b: 9.77584 ± 0.00013 Å
• c: 10.85419 ± 0.00016 Å
• α: 93.7189 ± 0.0012°
• β: 106.507 ± 0.0014°
• γ: 113.822 ± 0.0014°
• Cell volume: 727.76 ± 0.02 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No