Information card for entry 1505066

Structure parameters

• Formula: C25 H14 Cl4 N2 O10
• Calculated formula: C25 H14 Cl4 N2 O10
• SMILES: ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.O1c2c(OC1)cc1OCOc1c2.ClCCl.O1c2cc3OCOc3cc2OC1
• 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: 10.241 ± 0.003 Å
• b: 10.262 ± 0.003 Å
• c: 12.302 ± 0.003 Å
• α: 96.838 ± 0.005°
• β: 94.763 ± 0.005°
• γ: 98.469 ± 0.005°
• Cell volume: 1263 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No