Information card for entry 4350046

Structure parameters

• Formula: C17 H24 Cl2 N2 Zn
• Calculated formula: C17 H24 Cl2 N2 Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2ccccc2[C@H]([N]1=C1C[C@H]2CC[C@]1(C)C2(C)C)C
• Title of publication: Interrogation of fractional crystallization behavior of a newly exploited chiral resolution method for racemic 1-(pyridin-2-yl)ethylamine via DFT-D3 calculations of cohesive energy
• Authors of publication: Cho, Juhyun; Jeong, Jong Hwa; Lee, Myung Won; Kang, Youn K.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2325
• a: 11.1816 ± 0.0009 Å
• b: 12.7406 ± 0.0012 Å
• c: 13.2577 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1888.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No