Information card for entry 4133134

Structure parameters

• Formula: C24 H22 N4 O6
• Calculated formula: C24 H22 N4 O6
• SMILES: c1(c(cc(cc1OC)OC)OC)C(C#N)(C#N)C(c1c(cc(cc1OC)OC)OC)(C#N)C#N
• 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: 9.0474 ± 0.0002 Å
• b: 17.4635 ± 0.0004 Å
• c: 7.6236 ± 0.0002 Å
• α: 90°
• β: 111.407 ± 0.001°
• γ: 90°
• Cell volume: 1121.42 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No