Information card for entry 7248552

Structure parameters

• Formula: C10 H11 N O4
• Calculated formula: C10 H11 N O4
• SMILES: O(C)C(=O)c1ccc(N)c(c1)C(=O)OC
• Title of publication: Modulation of luminescence properties of cocrystals composed of amino substituted dimethyl phthalates and 1,2,4,5-tetracyanobenzene by crystal engineering
• Authors of publication: Zhang, Xiaokai; Li, Zhonghua; Han, Rui; Lin, Jiawei; Li, Maolin; Zhou, Jianmin; Wu, Songgu; Gong, Junbo
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 2976 - 2988
• a: 10.0548 ± 0.0005 Å
• b: 7.1932 ± 0.0004 Å
• c: 14.2783 ± 0.0008 Å
• α: 90°
• β: 108.473 ± 0.005°
• γ: 90°
• Cell volume: 979.48 ± 0.1 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No