Information card for entry 7231467

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: 3.9578 ± 0.0003 Å
• b: 13.2665 ± 0.0011 Å
• c: 18.2186 ± 0.0018 Å
• α: 72.926 ± 0.003°
• β: 85.798 ± 0.003°
• γ: 84.065 ± 0.002°
• Cell volume: 908.6 ± 0.14 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: 0.047
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No