Information card for entry 4502374

Structure parameters

• Formula: C44 H42 Br2 Cd2 N16 O
• Calculated formula: C44 H42 Br2 Cd2 N16 O
• Title of publication: Two New Nonlinear Optical and Ferroelectric Three-Dimensional Metal−Organic Frameworks with an sqp-net
• Authors of publication: Wang, Yong-Tao; Tang, Gui-Mei; Wei, Yong-Qin; Qin, Ting-Xiao; Li, Tian-Duo; He, Chao; Ling, Ji-Bei; Long, Xi-Fa; Weng Ng, Seik
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 25
• a: 11.9525 ± 0.0006 Å
• b: 11.952 Å
• c: 15.0052 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2143.59 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No