Information card for entry 7220309

Structure parameters

• Common name: 2-methyl-5-(naphthalen-2-yl)-7-(trifluorometh
• Formula: C18 H12 F3 N3
• Calculated formula: C18 H12 F3 N3
• SMILES: FC(F)(F)c1n2nc(cc2nc(c2cc3ccccc3cc2)c1)C
• Title of publication: Thermodynamic, energetic, and topological properties of crystal packing of pyrazolo[1,5-a]pyrimidines governed by weak electrostatic intermolecular interactions
• Authors of publication: Frizzo, Clarissa P.; Tier, Aniele Z.; Gindri, Izabelle M.; Meyer, Alexandre R.; Black, Gabrielle; Belladona, Andrei L.; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 4325
• a: 7.8462 ± 0.0005 Å
• b: 11.2089 ± 0.0009 Å
• c: 16.8641 ± 0.0012 Å
• α: 90°
• β: 92.389 ± 0.005°
• γ: 90°
• Cell volume: 1481.86 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.191
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No