Information card for entry 1508484

Structure parameters

• Formula: C40 H30 Cl2 F12 P2 S10 Se8
• Calculated formula: C40 H30.01 Cl1.99 F12 P2 S10 Se8
• Title of publication: Synthesis, Structures and Properties of Molecular Conductors Based on Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and Tetraselenafulvalene
• Authors of publication: Ishidzu, Ken-ichi; Ashizawa, Minoru; Watanabe, Masaki; Shirahata, Takashi; Misaki, Yohji
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1092 - 1107
• a: 12.666 ± 0.003 Å
• b: 14.299 ± 0.004 Å
• c: 16.289 ± 0.005 Å
• α: 85.39 ± 0.02°
• β: 88.219 ± 0.019°
• γ: 79.788 ± 0.018°
• Cell volume: 2893.6 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1263
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No