Information card for entry 7219997

Structure parameters

• Chemical name: (Allyloxymethyl_BEDT-TTF) diperchlorate
• Formula: C14 H14 Cl2 O9 S8
• Calculated formula: C14 H14 Cl2 O9 S8
• Title of publication: Exo-Methylene-BEDT-TTF and Alkene-functionalised BEDT-TTF Derivatives: Synthesis and Radical Cation Salts
• Authors of publication: Zecchini, Matteo; Lopez, Jordan R.; Allen, Scott; Coles, Simon; Wilson, Claire; Akutsu, Hiroki; Martin, Lee; Wallis, John D.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.9156 ± 0.0004 Å
• b: 9.5177 ± 0.0007 Å
• c: 21.3112 ± 0.0016 Å
• α: 90 ± 0.003°
• β: 97.871 ± 0.004°
• γ: 90 ± 0.003°
• Cell volume: 1188.58 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No