Information card for entry 7123019

Structure parameters

• Formula: C18 H12 Br4 N2
• Calculated formula: C18 H12 Br4 N2
• Title of publication: Cooling-rate dependent single-crystal-to-single-crystal phase transition in an organic co-crystal
• Authors of publication: Crawford, Adam W.; Groeneman , Ryan; Unruh, Daniel K.; Hutchins, Kristin M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 4.0143 ± 0.0002 Å
• b: 13.5219 ± 0.0009 Å
• c: 17.3448 ± 0.0011 Å
• α: 102.786 ± 0.003°
• β: 93.568 ± 0.003°
• γ: 94.296 ± 0.003°
• Cell volume: 912.56 ± 0.1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No