Information card for entry 7709692

Structure parameters

• Formula: C40 H32 B Cl8 O6 S16
• Calculated formula: C40 H32 B Cl8 O6 S16
• Title of publication: Enantiopure and racemic radical-cation salts of B(mandelate)2− and B(2-chloromandelate)2− anions with BEDT-TTF
• Authors of publication: Blundell, Toby J.; Lopez, Jordan R.; Sneade, Kathryn; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Coles, Simon J.; Wilson, Claire; Martin, Lee
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 54.965 ± 0.002 Å
• b: 15.0756 ± 0.001 Å
• c: 6.534 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5414.3 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No