Information card for entry 7131696

Structure parameters

• Chemical name: S-MP-ZnCl
• Formula: C5 H14 Cl4 N2 Zn
• Calculated formula: C5 H14 Cl4 N2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[NH2+]1[C@@H](C)C[NH2+]CC1
• Title of publication: Circularly polarized luminescence and nonlinear optical harmonic generation based on chiral zinc halides.
• Authors of publication: Han, Xiao; Cheng, Puxin; Han, Wenqing; Shi, Rongchao; Guan, Junjie; Li, Geng; Xu, Jialiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 48
• Pages of publication: 7447 - 7450
• a: 11.6567 ± 0.0004 Å
• b: 12.1248 ± 0.0004 Å
• c: 16.4859 ± 0.0005 Å
• α: 90°
• β: 90.02 ± 0.03°
• γ: 90°
• Cell volume: 2330.04 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0239
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No