Information card for entry 7226339

Structure parameters

• Formula: C16 H12 Br2 N4 O2
• Calculated formula: C16 H12 Br2 N4 O2
• SMILES: Brc1cc(Br)c(O)cc1O.N(=Nc1ccncc1)c1ccncc1
• 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: 9.0497 ± 0.0009 Å
• b: 10.3158 ± 0.001 Å
• c: 10.669 ± 0.0011 Å
• α: 76.068 ± 0.005°
• β: 70.779 ± 0.005°
• γ: 64.511 ± 0.005°
• Cell volume: 843.19 ± 0.15 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0603
• 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