Information card for entry 7206892

Structure parameters

• Formula: C9 H8 N2 O4
• Calculated formula: C9 H7 N2 O4
• SMILES: c12ccccn2cc(C(=O)C(=O)[O-])[nH+]1.O.O
• Title of publication: Stacking-induced white-light and blue-light phosphorescence from purely organic radical materials
• Authors of publication: Yong, Guo-Ping; Zhang, Yi-Man; She, Wen-Long; Li, Ying-Zhou
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 18520
• a: 6.8155 ± 0.0014 Å
• b: 11.734 ± 0.002 Å
• c: 11.551 ± 0.002 Å
• α: 90°
• β: 103.23 ± 0.03°
• γ: 90°
• Cell volume: 899.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No