Information card for entry 4341432

Structure parameters

• Formula: C96 H98 Ba12 O79
• Calculated formula: C96 H98 Ba12 O79
• Title of publication: Alkaline Earth Metal (Mg, Sr, Ba)‒Organic Frameworks Based on 2,2′,6,6′-Tetracarboxybiphenyl for Proton Conduction
• Authors of publication: Dong, Xi-Yan; Hu, Xiao-Peng; Yao, Hong-Chang; Zang, Shuang-Quan; Hou, Hong-Wei; Mak, Thomas C.W.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2014
• Pages of publication: 141103102542005
• a: 19.4778 ± 0.0017 Å
• b: 13.9542 ± 0.0013 Å
• c: 23.761 ± 0.002 Å
• α: 90°
• β: 104.444 ± 0.002°
• γ: 90°
• Cell volume: 6254 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No