Information card for entry 4504883

Structure parameters

• Formula: C21 H14 N3 O S
• Calculated formula: C21 H14 N3 O S
• SMILES: s1nc2c3C=CC([N](=O)c3ccc2n1)(c1ccccc1)c1ccccc1
• Title of publication: Formation of a One-Dimensional Stacking Structure of π-Conjugated Nitroxyl Radical Bearing a 1,2,5-Thiadiazole Ring and Its Magnetic Property
• Authors of publication: Yao, Masaru; Asakura, Satoshi; Abe, Masahiro; Inoue, Hidenari; Yoshioka, Naoki
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 413
• a: 12.256 ± 0.005 Å
• b: 33.236 ± 0.011 Å
• c: 8.387 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3416 ± 2 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No