Information card for entry 4128956

Structure parameters

• Formula: C26.5 H26 Cl N5 O2
• Calculated formula: C26.5 H26 Cl N5 O2
• SMILES: N1([N]C(=Nc2c1cc(cc2)C1=N(=O)C(C([N]1=O)(C)C)(C)C)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Thermally and Magnetically Robust Triplet Ground State Diradical.
• Authors of publication: Gallagher, Nolan; Zhang, Hui; Junghoefer, Tobias; Giangrisostomi, Erika; Ovsyannikov, Ruslan; Pink, Maren; Rajca, Suchada; Casu, Maria Benedetta; Rajca, Andrzej
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4764 - 4774
• a: 10.9283 ± 0.0003 Å
• b: 13.7142 ± 0.0004 Å
• c: 17.0369 ± 0.0004 Å
• α: 86.6245 ± 0.0008°
• β: 85.0011 ± 0.0008°
• γ: 67.4709 ± 0.0007°
• Cell volume: 2348.64 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.41328 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No