Information card for entry 4133133

Structure parameters

• Formula: C24 H20 N4 O4
• Calculated formula: C24 H20 N4 O4
• SMILES: COc1cc2c(cc1)C(C#N)(C#N)C(C#N)(C#N)c1c(cc(cc1)OC)OCCCCO2
• Title of publication: Effect of Structure on the Spin-Spin Interactions of Tethered Dicyanomethyl Diradicals.
• Authors of publication: Zhang, Rui; Peterson, Joshua P.; Fischer, Logan J.; Ellern, Arkady; Winter, Arthur H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14308 - 14313
• a: 8.185 ± 0.0003 Å
• b: 19.0335 ± 0.0007 Å
• c: 14.056 ± 0.0006 Å
• α: 90°
• β: 101.603 ± 0.003°
• γ: 90°
• Cell volume: 2145.02 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No