Information card for entry 4509918

Structure parameters

• Formula: C16 H14 Br2 N6 Zn
• Calculated formula: C16 H14 Br2 N6 Zn
• SMILES: Br[Zn](Br)([n]1cn(c2ccccc2)cn1)[n]1cn(c2ccccc2)cn1
• Title of publication: Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation
• Authors of publication: Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 477
• a: 16.039 ± 0.002 Å
• b: 23.007 ± 0.003 Å
• c: 20.128 ± 0.003 Å
• α: 90°
• β: 96.51 ± 0.002°
• γ: 90°
• Cell volume: 7379.5 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No