Information card for entry 1508482

Structure parameters

• Formula: C14 H10 O S4 Se4
• Calculated formula: C14 H10 O S4 Se4
• SMILES: [Se]1C2SC(SC=2[Se]C1=C1[Se]C(=C([Se]1)SC)SC)=C1C=COC=C1
• 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: 5.2296 ± 0.001 Å
• b: 11.006 ± 0.002 Å
• c: 31.718 ± 0.006 Å
• α: 90°
• β: 93.903 ± 0.006°
• γ: 90°
• Cell volume: 1821.4 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No