Information card for entry 1566044

Structure parameters

• Formula: C30 H22 Cl7 N O
• Calculated formula: C30 H22 Cl7 N O
• SMILES: Clc1cc2c(cc1)C(=O)C(=C\c1ccc(N(c3ccccc3)c3ccccc3)cc1)\C2.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 10.1961 ± 0.0016 Å
• b: 10.854 ± 0.0016 Å
• c: 14.091 ± 0.002 Å
• α: 84.387 ± 0.012°
• β: 87.485 ± 0.012°
• γ: 84.125 ± 0.012°
• Cell volume: 1542.9 ± 0.4 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: 0.1272
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No