Information card for entry 7231465

Structure parameters

• Formula: C18 H10 Br4 N2
• Calculated formula: C18 H10 Br4 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: 3.9272 ± 0.0003 Å
• b: 13.2313 ± 0.0011 Å
• c: 18.2212 ± 0.0016 Å
• α: 72.682 ± 0.002°
• β: 85.789 ± 0.002°
• γ: 83.9 ± 0.002°
• Cell volume: 897.9 ± 0.13 ų
• Cell temperature: 189 ± 2 K
• Ambient diffraction temperature: 189 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No