Information card for entry 7226343

Structure parameters

• Formula: C10 H8 N4
• Calculated formula: C10 H8 N4
• SMILES: c1cc(ccn1)/N=N/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: 3.8373 ± 0.0006 Å
• b: 5.9282 ± 0.0007 Å
• c: 10.3247 ± 0.0014 Å
• α: 90.671 ± 0.007°
• β: 95.227 ± 0.008°
• γ: 100.693 ± 0.008°
• Cell volume: 229.73 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No