Information card for entry 7220310

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2,5-dimethyl-7-(trichloromethyl)pyrazolo[1,5-a]pyrimidine
• Formula: C9 H8 Cl3 N3
• Calculated formula: C9 H8 Cl3 N3
• 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: 10.3016 ± 0.0007 Å
• b: 16.0564 ± 0.0011 Å
• c: 6.8555 ± 0.0006 Å
• α: 90°
• β: 93.098 ± 0.005°
• γ: 90°
• Cell volume: 1132.29 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No