Information card for entry 4100876

Structure parameters

• Common name: [HBPTSMe][OTf]
• Formula: C7 H4 F3 N3 O3 S3 Se2
• Calculated formula: C7 H4 F3 N3 O3 S3 Se2
• Title of publication: Pressure enhanced conductivity in bis-1,2,3-thiaselenazolyl dimers
• Authors of publication: Beer, Leanne; Brusso, Jaclyn L.; Haddon, Robert C.; Itkis, Mikhail E.; Kleinke, Holger; Leitch, Alicea A.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Secco, Richard A.; Yu, Xueyang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 51
• Pages of publication: 18159 - 18170
• a: 7.227 ± 0.002 Å
• b: 8.653 ± 0.002 Å
• c: 12.729 ± 0.003 Å
• α: 102.354 ± 0.004°
• β: 98.757 ± 0.004°
• γ: 110.608 ± 0.004°
• Cell volume: 704.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No