Information card for entry 7123021

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: 3.9924 ± 0.0002 Å
• b: 13.5015 ± 0.0006 Å
• c: 17.3091 ± 0.0008 Å
• α: 102.795 ± 0.002°
• β: 93.323 ± 0.002°
• γ: 94.316 ± 0.002°
• Cell volume: 904.59 ± 0.07 ų
• Cell temperature: 249 ± 2 K
• Ambient diffraction temperature: 249 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No