Information card for entry 7231470

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: 3.9472 ± 0.0003 Å
• b: 13.2528 ± 0.001 Å
• c: 18.2138 ± 0.0015 Å
• α: 72.838 ± 0.002°
• β: 85.776 ± 0.002°
• γ: 83.982 ± 0.002°
• Cell volume: 904.43 ± 0.12 ų
• Cell temperature: 229 ± 2 K
• Ambient diffraction temperature: 229 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No