Information card for entry 7217882

Structure parameters

• Common name: methyl trichloromethylpyrazolo pyrimidine
• Chemical name: 2-methyl-7-trichloromethylpyrazolo [1,5-a] pyrimidine
• Formula: C8 H6 Cl3 N3
• Calculated formula: C8 H6 Cl3 N3
• SMILES: ClC(Cl)(Cl)c1ccnc2cc(C)nn12
• Title of publication: Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
• Authors of publication: Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 15.307 ± 0.002 Å
• b: 9.451 ± 0.0014 Å
• c: 6.9446 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No