Information card for entry 4134331

Structure parameters

• Formula: C30 H28 N6
• Calculated formula: C30 H28 N6
• SMILES: c1cc(N(CC=C)CC=C)ccc1C(C#N)(C#N)C(c1ccc(N(CC=C)CC=C)cc1)(C#N)C#N
• 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: 7.9528 ± 0.0007 Å
• b: 9.0316 ± 0.0017 Å
• c: 18.0753 ± 0.0017 Å
• α: 90°
• β: 94.632 ± 0.003°
• γ: 90°
• Cell volume: 1294 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No