Information card for entry 1505071

Structure parameters

• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: CC1(C)Oc2c(O1)cc1c(c2)OC(O1)(C)C
• Title of publication: Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.
• Authors of publication: Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 24
• Pages of publication: 6655 - 6666
• a: 5.8509 ± 0.0009 Å
• b: 6.7912 ± 0.001 Å
• c: 7.6199 ± 0.0012 Å
• α: 75.221 ± 0.003°
• β: 85.481 ± 0.003°
• γ: 79.402 ± 0.003°
• Cell volume: 287.6 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No