Information card for entry 7241369

Structure parameters

• Formula: C11 H18 B11 Br6 S4
• Calculated formula: C11 H18 B11 Br6 S4
• SMILES: C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C.[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]456([B]678([B]791([B]1%102([B]%1134([B]5671Br)Br)Br)Br)Br)Br
• Title of publication: Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
• Authors of publication: Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 43
• Pages of publication: 25054 - 25065
• a: 9.0536 ± 0.0004 Å
• b: 20.5662 ± 0.0009 Å
• c: 15.0317 ± 0.0007 Å
• α: 90°
• β: 96.2939 ± 0.0017°
• γ: 90°
• Cell volume: 2782 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No