Information card for entry 7226336

Structure parameters

• Formula: C16 H12 Cl2 N4 O2
• Calculated formula: C16 H12 Cl2 N4 O2
• SMILES: Clc1cc(Cl)c(O)cc1O.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: 8.9957 ± 0.0011 Å
• b: 10.0831 ± 0.0013 Å
• c: 10.4133 ± 0.0014 Å
• α: 89.154 ± 0.005°
• β: 71.747 ± 0.005°
• γ: 64.264 ± 0.005°
• Cell volume: 799.87 ± 0.18 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: 0.041
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No