Information card for entry 1566043

Structure parameters

• Formula: C28 H20 Cl N O
• Calculated formula: C28 H20 Cl N O
• Title of publication: CHCl3-Dependent Emission Color and Jumping Behavior of Cyclic Chalcone Single Crystals: The Halogen Bond Network Effect
• Authors of publication: Tan, Zeqing; Zhao, Jian; Sun, Jingzhi; Zhao, Jiaxin; He, Xinrui; Liu, Zhe; Zhu, Lin; Cheng, Xiao; Zhou, Chuanjian
• Journal of publication: Crystals
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 530
• a: 6.9675 ± 0.001 Å
• b: 7.6046 ± 0.0012 Å
• c: 20.706 ± 0.003 Å
• α: 83.02 ± 0.012°
• β: 80.403 ± 0.012°
• γ: 83.126 ± 0.012°
• Cell volume: 1068.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No