Information card for entry 8000081

Structure parameters

• Formula: C13 H15 N4 O6
• Calculated formula: C13 H15 N4 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)C1=N(C(C(C)(C)[N]1=O)(C)C)=O
• Title of publication: An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular Packing of Achiral Organic Radicals
• Authors of publication: Shiomi, Daisuke; Kanzaki, Yuki; Okada, Sho; Arima, Ryosuke; Miyazaki, Yuji; Inaba, Akira; Tanaka, Rika; Sato, Kazunobu; Takui, Takeji
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 24
• Pages of publication: 3036
• a: 10.6905 ± 0.0004 Å
• b: 10.6905 ± 0.0004 Å
• c: 12.9823 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1483.71 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No