Information card for entry 4503846

Structure parameters

• Formula: C10 H15 Br Cu N4 O0.5
• Calculated formula: C10 H14 Br Cu N4 O0.5
• Title of publication: New Ferroelectric and Nonlinear Optical Porous Coordination Polymer Constructed from a Rare (CuBr)∞Castellated Chain
• Authors of publication: Xie, Yi-Ming; Liu, Jiu-Hui; Wu, Xiao-Yuan; Zhao, Zhen-Guo; Zhang, Qi-Sheng; Wang, Fei; Chen, Shan-Ci; Lu, Can-Zhong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 3914
• a: 17.596 ± 0.007 Å
• b: 12.418 ± 0.005 Å
• c: 7.181 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No