Information card for entry 7030760

Structure parameters

• Formula: Br2 Cs2 H2 Hg2 I4 O
• Calculated formula: Br2 Cs2 H2 Hg2 I4 O
• Title of publication: Exploration of new second-order nonlinear optical materials of the Cs-Hg-Br-I system.
• Authors of publication: Wu, Qi; Huang, Yin; Meng, Xianggao; Zhong, Cheng; Chen, Xingguo; Qin, Jingui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8899 - 8904
• a: 7.46 ± 0.005 Å
• b: 13.458 ± 0.009 Å
• c: 8.891 ± 0.006 Å
• α: 90°
• β: 92.448 ± 0.009°
• γ: 90°
• Cell volume: 891.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No