Information card for entry 1554235

Structure parameters

• Formula: C3 H4 O4
• Calculated formula: C2.985 H4 O4
• SMILES: C(=O)(CC(=O)O)O
• Title of publication: Unexpected room-temperature phosphorescence from a non-aromatic, low molecular weight, pure organic molecule through the intermolecular hydrogen bond
• Authors of publication: Fang, Manman; Yang, Jie; Xiang, Xueqin; Xie, Yujun; Dong, Yongqiang; Peng, Qian; Li, Qianqian; Li, Zhen
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2124
• a: 5.146 ± 0.003 Å
• b: 5.331 ± 0.003 Å
• c: 8.386 ± 0.006 Å
• α: 108.358 ± 0.01°
• β: 100.693 ± 0.013°
• γ: 95.006 ± 0.01°
• Cell volume: 211.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No