Information card for entry 1505067

Structure parameters

• Formula: C22 H21 Cl N O7
• Calculated formula: C22 H21 Cl N O7
• 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: 10.188 ± 0.003 Å
• b: 10.745 ± 0.003 Å
• c: 10.888 ± 0.003 Å
• α: 72.261 ± 0.006°
• β: 66.57 ± 0.006°
• γ: 83.284 ± 0.006°
• Cell volume: 1041.6 ± 0.5 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: 0.2275
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No