Information card for entry 7217881

Structure parameters

• Common name: iodinephenyl trifluoromethyl pyrazole
• Chemical name: 1-(dimethylethyl)-5-(4-iodinephenyl)-3-(trifluoromethyl)-1H-pyrazole
• Formula: C14 H14 F3 I N2
• Calculated formula: C14 H14 F3 I N2
• 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: 9.3152 ± 0.0007 Å
• b: 9.5241 ± 0.0007 Å
• c: 17.5001 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1552.59 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No