Information card for entry 1508454

Structure parameters

• Formula: C12 H11 O4.5 Re S6 Se2
• Calculated formula: C12 H10 O4.5 Re S6 Se2
• SMILES: [Se]1CC[Se]C2=C1SC(S2)=C1SC2SC(SC=2S1)=C(C)C.[Re](=O)(=O)(=O)[O-].O
• 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: 8.532 ± 0.006 Å
• b: 9.75 ± 0.007 Å
• c: 13.597 ± 0.01 Å
• α: 94.949 ± 0.017°
• β: 94.723 ± 0.014°
• γ: 93.783 ± 0.013°
• Cell volume: 1120 ± 1.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No