Information card for entry 7226338

Structure parameters

• Formula: C16 H12 Br2 N4 O2
• Calculated formula: C16 H12 Br2 N4 O2
• SMILES: Brc1c(O)cc(O)c(Br)c1.n1ccc(N=Nc2ccncc2)cc1
• Title of publication: Thermal expansion properties of three isostructural co-crystals composed of isosteric components: interplay between halogen and hydrogen bonds
• Authors of publication: Hutchins, Kristin M.; Kummer, Katherine A.; Groeneman, Ryan H.; Reinheimer, Eric W.; Sinnwell, Michael A.; Swenson, Dale C.; MacGillivray, Leonard R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8354
• a: 9.0278 ± 0.0009 Å
• b: 10.2654 ± 0.001 Å
• c: 10.6009 ± 0.0011 Å
• α: 75.203 ± 0.005°
• β: 70.936 ± 0.005°
• γ: 64.122 ± 0.005°
• Cell volume: 828.05 ± 0.15 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No