Information card for entry 4508995

Structure parameters

• Formula: C21 H21 Br4 N3 O6 Zn2
• Calculated formula: C21 H21 Br4 N3 O6 Zn2
• SMILES: [n]12ccccc2C(=[O][Zn]231([n]1c(cccc1)C(OC)=[O]2)[n]1c(cccc1)C(OC)=[O]3)OC.Br[Zn](Br)([Br-])[Br-]
• Title of publication: Two Novel Noncentrosymmetric Zinc Coordination Compounds with Second Harmonic Generation Response, and Potential Piezoelectric and Ferroelectric Properties
• Authors of publication: Hang, Tian; Fu, Da-Wei; Ye, Qiong; Xiong, Ren-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 2026
• a: 12.766 ± 0.001 Å
• b: 12.766 ± 0.001 Å
• c: 12.766 ± 0.001 Å
• α: 63.097 ± 0.001°
• β: 63.097 ± 0.001°
• γ: 63.097 ± 0.001°
• Cell volume: 1572.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :R
• Hall space group symbol: P 3*
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No