Information card for entry 1505069

Structure parameters

• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: C1Oc2c(O1)cc1c(c2)OCO1
• 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: 6.5845 ± 0.0015 Å
• b: 5.2356 ± 0.0012 Å
• c: 9.99 ± 0.002 Å
• α: 90°
• β: 95.582 ± 0.004°
• γ: 90°
• Cell volume: 342.76 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No