Information card for entry 7248551

Structure parameters

• Chemical name: Dimethyl 4-aminoisophthalate, 1,2,4,5-tetracyanobenzene
• Formula: C15 H12 N3 O4
• Calculated formula: C15 H12 N3 O4
• 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: 8.7312 ± 0.0002 Å
• b: 9.7117 ± 0.0002 Å
• c: 9.9811 ± 0.0002 Å
• α: 116.628 ± 0.002°
• β: 99.297 ± 0.002°
• γ: 100.912 ± 0.002°
• Cell volume: 713.03 ± 0.03 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No