Information card for entry 4130595

Structure parameters

• Formula: C30 H33 N5 O2
• Calculated formula: C30 H33 N5 O2
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(N2N=C([N]c3c2cc(cc3)C(C)(C)C)c2ccccc2)cc1
• Title of publication: High-Spin Organic Diradical with Robust Stability.
• Authors of publication: Gallagher, Nolan M.; Bauer, Jackson J.; Pink, Maren; Rajca, Suchada; Rajca, Andrzej
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9377 - 9380
• a: 7.2513 ± 0.0009 Å
• b: 9.3654 ± 0.0013 Å
• c: 20.598 ± 0.003 Å
• α: 95.768 ± 0.006°
• β: 98.328 ± 0.007°
• γ: 104.441 ± 0.006°
• Cell volume: 1326.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.205
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No