Information card for entry 1505068

Structure parameters

• Formula: C21 H16 Cl4 N2 O6
• Calculated formula: C21 H16 Cl4 N2 O6
• SMILES: C1(C)(C)Oc2cc3c(cc2O1)OC(C)(C)O3.C1(=C(C(=O)C(=C(C1=O)C#N)C#N)Cl)Cl.C(Cl)Cl
• 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: 10.422 ± 0.003 Å
• b: 10.711 ± 0.003 Å
• c: 10.787 ± 0.003 Å
• α: 87.701 ± 0.007°
• β: 74.392 ± 0.006°
• γ: 89.976 ± 0.007°
• Cell volume: 1158.7 ± 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: 0.1646
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No