Information card for entry 7205853

Structure parameters

• Formula: C12 H10 Ba N2 O8
• Calculated formula: C12 H11 Ba N2 O8
• SMILES: c1(n(cccc1C(=O)[O-])=O)c1n(cccc1C(=O)[O-])=O.[Ba+2].O.O
• Title of publication: Two novel coordination polymers constructed from 2,2′-bipyridine-3,3′-dicarboxylic acid 1,1′-dioxide ligands
• Authors of publication: Tang, Yun-Zhi; Zhou, Man; Wen, He-Rui; Cao, Zan; Wang, Xiao-Wei; Huang, Suai
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3040
• a: 17.4216 ± 0.001 Å
• b: 10.6092 ± 0.0006 Å
• c: 7.4959 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.46 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0156
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No