Information card for entry 7213456

Structure parameters

• Chemical name: Octamethylbiphenylene(0)/Octamethylbiphenylene(+1) hexachloroantimonate molecular complex, toluene monosolvate
• Formula: C47 H56 Cl6 Sb
• Calculated formula: C47 H56 Cl6 Sb
• SMILES: [Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].c12c(c(c(c(c1c1c(c(c(c(c21)C)C)C)C)C)C)C)C.c12c(c(c(c(c1c1c(c(c(c(c21)C)C)C)C)C)C)C)C.c1(ccccc1)C
• Title of publication: Direct relationship between intermolecular charge-transfer and charge-resonance complexes via structural changes in the arene donor with various π-acceptors
• Authors of publication: Maguères, Pierre Le; Lindeman, Sergey V.; Kochi, Jay K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 1180
• a: 12.4774 ± 0.0001 Å
• b: 12.663 ± 0.0001 Å
• c: 14.3832 ± 0.0002 Å
• α: 74.421 ± 0.001°
• β: 77.326 ± 0.001°
• γ: 86.717 ± 0.001°
• Cell volume: 2135.73 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections: 0.197
• Weighted residual factors for significantly intense reflections: 0.1561
• Goodness-of-fit parameter for all reflections: 0.971
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No