Information card for entry 7123023

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: 4.0022 ± 0.0002 Å
• b: 13.5102 ± 0.0006 Å
• c: 17.3261 ± 0.0008 Å
• α: 102.783 ± 0.002°
• β: 93.452 ± 0.002°
• γ: 94.301 ± 0.002°
• Cell volume: 908.19 ± 0.07 ų
• Cell temperature: 269 ± 2 K
• Ambient diffraction temperature: 269 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No