Information card for entry 4304586

Structure parameters

• Common name: pCF3DTDA
• Chemical name: 4-(4-trifluoromethylphenyl)-1,2,3,5-dithiadiazolyl
• Formula: C8 H4 F3 N2 S2
• Calculated formula: C8 H4 F3 N2 S2
• Title of publication: Coupling of CpCr(CO)3 and Heterocyclic Dithiadiazolyl Radicals. Synthetic, X-ray Diffraction, Dynamic NMR, EPR, CV, and DFT Studies
• Authors of publication: Hiu Fung Lau; Pearly Chwee Ying Ang; Victor Wee Lin Ng; Seah Ling Kuan; Lai Yoong Goh; Alexey S. Borisov; Paul Hazendonk; Tracey L. Roemmele; René T. Boeré; Richard D. Webster
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 632 - 644
• a: 9.4916 ± 0.0009 Å
• b: 18.1887 ± 0.0017 Å
• c: 22.275 ± 0.002 Å
• α: 91.579 ± 0.001°
• β: 97.329 ± 0.001°
• γ: 102.755 ± 0.001°
• Cell volume: 3713.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No