Information card for entry 4503798

Structure parameters

• Formula: C54 H56 D2 N24 O3 Zn2
• Calculated formula: C54 H56 D2 N24 O3 Zn2
• Title of publication: Isotope Effect on SHG Response and Ferroelectric Properties of a Homochiral Zinc Coordination Compound Containing Tetrazole Ligand
• Authors of publication: Fu, Da-Wei; Zhang, Wen; Xiong, Ren-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3461
• a: 10.5166 ± 0.0008 Å
• b: 17.3154 ± 0.0012 Å
• c: 16.247 ± 0.0012 Å
• α: 90°
• β: 96.811 ± 0.002°
• γ: 90°
• Cell volume: 2937.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No