Information card for entry 7208205

Structure parameters

• Formula: C34 H46 Ba O28 S2
• Calculated formula: C34 H46 Ba O28 S2
• SMILES: [Ba](OS(=O)(=O)c1c(OC)ccc(c2c(=O)c3c(oc2)cc(O)c(OC)c3O)c1)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1c(OC)ccc(c2c(=O)c3c(oc2)cc(O)c(OC)c3O)c1.O.O.O
• Title of publication: Four 3D metal‒organic frameworks derived from barium(ii) and isoflavonesulfonate ligands
• Authors of publication: Zhang, Zun-Ting; Wang, Qiu-Ya; Li, Wu-Wu; Meng, Qing-Hua; Zhang, Xue-Ling
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 5042
• a: 7.237 ± 0.001 Å
• b: 8.322 ± 0.001 Å
• c: 37.233 ± 0.007 Å
• α: 93.16 ± 0.01°
• β: 93.7 ± 0.01°
• γ: 90.82 ± 0.01°
• Cell volume: 2234 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No