Information card for entry 7231460

Structure parameters

• Formula: C18 H8 Br2 F4 N2
• Calculated formula: C18 H8 Br2 F4 N2
• Title of publication: Thermal expansion along one-dimensional chains and two-dimensional sheets within co-crystals based on halogen or hydrogen bonds
• Authors of publication: Hutchins, Kristin M.; Unruh, Daniel K.; Carpenter, Dontrell D.; Groeneman, Ryan H.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 45
• Pages of publication: 7232
• a: 15.1283 ± 0.0005 Å
• b: 5.2745 ± 0.0001 Å
• c: 11.2948 ± 0.0004 Å
• α: 90°
• β: 111.348 ± 0.002°
• γ: 90°
• Cell volume: 839.42 ± 0.05 ų
• Cell temperature: 269 ± 2 K
• Ambient diffraction temperature: 269 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No