Information card for entry 7039244

Structure parameters

• Formula: C28 H24 B O10 S16
• Calculated formula: C28 H24 B O10 S16
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.[B]12(OC(=O)[C@@H](CC(=O)O)O1)OC(=O)[C@@H](CC(=O)O)O2
• Title of publication: Enantiopure and racemic radical-cation salts of B(malate)2(-) anions with BEDT-TTF.
• Authors of publication: Lopez, Jordan R.; Martin, Lee; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Yamada, Jun-Ichi; Kadoya, Tomofumi; Coles, Simon J.; Wilson, Claire
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9285 - 9293
• a: 9.1696 ± 0.0008 Å
• b: 10.2343 ± 0.0009 Å
• c: 41.196 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3866 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No