Information card for entry 1508483

Structure parameters

• Formula: C17 H12.5 Cl0.5 F6 O P S4 Se4
• Calculated formula: C17 H12.5 Cl0.5 F6 O P S4 Se4
• SMILES: [Se]1C2SC(SC=2[Se]C1=C1[Se]C(=C([Se]1)SC)SC)=C1C=COC=C1.[P](F)(F)(F)(F)(F)[F-].Clc1ccccc1
• 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: 7.917 ± 0.003 Å
• b: 10.582 ± 0.003 Å
• c: 15.979 ± 0.005 Å
• α: 76.666 ± 0.016°
• β: 89.916 ± 0.017°
• γ: 89.124 ± 0.019°
• Cell volume: 1302.4 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No