Information card for entry 7216974

Structure parameters

• Chemical name: 1,4-dimethoxy-2,5-dimethylbenzene
• Formula: C10 H14 O2
• Calculated formula: C10 H14 O2
• SMILES: c1(OC)c(cc(c(c1)C)OC)C
• Title of publication: Intramolecular (electron) delocalization between aromatic donors and their tethered cation–radicals. Application of electrochemical and structural probes†
• Authors of publication: Sun, Duoli; Lindeman, Sergey V.; Rathore, Rajendra; Kochi, Jay K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1585
• a: 6.4943 ± 0.0004 Å
• b: 8.9209 ± 0.0005 Å
• c: 8.024 ± 0.0005 Å
• α: 90°
• β: 101.817 ± 0.002°
• γ: 90°
• Cell volume: 455.02 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1405
• Weighted residual factors for significantly intense reflections: 0.12
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No