Information card for entry 4134332

Structure parameters

• Formula: C22 H14 N4 O2
• Calculated formula: C22 H14 N4 O2
• SMILES: c12ccc(C(C#N)(C(c3ccc4c(c3)CCO4)(C#N)C#N)C#N)cc1CCO2
• Title of publication: Spin Delocalization, Polarization, and London Dispersion Forces Govern the Formation of Diradical Pimers.
• Authors of publication: Peterson, Joshua P.; Ellern, Arkady; Winter, Arthur H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.2535 ± 0.0002 Å
• b: 7.5984 ± 0.0002 Å
• c: 9.1524 ± 0.0002 Å
• α: 73.7 ± 0.001°
• β: 88.894 ± 0.002°
• γ: 65.047 ± 0.002°
• Cell volume: 436.11 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No