Information card for entry 7241367

Structure parameters

• Formula: C11 H18 B11 Br6 Se4
• Calculated formula: C11 H18 B11 Br6 Se4
• SMILES: Br[B]1234[B]567(Br)[B]891(Br)[B]1%102(Br)[B]2%113(Br)[B]345(Br)[BH]45%11[CH]%11%12%13[BH]68([BH]91%11[BH]%1024%12)[BH]735%13.[Se]1C([Se]C(=C1C)C)=C1[Se]C(=C([Se]1)C)C
• 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: 8.8819 ± 0.0005 Å
• b: 21.3136 ± 0.001 Å
• c: 15.0603 ± 0.0008 Å
• α: 90°
• β: 92.345 ± 0.002°
• γ: 90°
• Cell volume: 2848.6 ± 0.3 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: 0.0524
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No