Information card for entry 7709693

Structure parameters

• Formula: C36 H28 B O6 S16
• Calculated formula: C36 H28 B O6 S16
• SMILES: S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.O1C(=O)[C@@H](O[B]21OC(=O)[C@@H](O2)c1ccccc1)c1ccccc1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.O1C(=O)[C@H](O[B]21OC(=O)[C@H](O2)c1ccccc1)c1ccccc1
• 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: 8.5373 ± 0.0011 Å
• b: 11.7643 ± 0.0014 Å
• c: 21.647 ± 0.003 Å
• α: 93.708 ± 0.007°
• β: 96.881 ± 0.007°
• γ: 104.635 ± 0.007°
• Cell volume: 2078.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No