Information card for entry 1508456

Structure parameters

• Formula: C14 H12 I3 S6 Se2
• Calculated formula: C14 H12 I3 S6 Se2
• Title of publication: Synthesis and Properties of 2-Alkylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene Derivatives and Crystal Structures of Their Cation Radical Salts
• Authors of publication: Furuta, Keisuke; Kohno, Shuhei; Shirahata, Takashi; Yamasaki, Koya; Hino, Shojun; Misaki, Yohji
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 393 - 412
• a: 8.443 ± 0.002 Å
• b: 8.859 ± 0.002 Å
• c: 16.686 ± 0.005 Å
• α: 84.118 ± 0.011°
• β: 89.712 ± 0.013°
• γ: 68.365 ± 0.009°
• Cell volume: 1153.3 ± 0.5 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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: 0.0972
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No