Information card for entry 7208204

Structure parameters

• Formula: C32 H46 Ba O26 S2
• Calculated formula: C32 H46 Ba O26 S2
• SMILES: C1=C(C(=O)c2c(O1)cc(cc2)OC)c1cc(c(O)cc1)S(=O)(=O)[O-].[Ba]([OH2])([OH2])([OH2])[OH2].O.O.C1=C(C(=O)c2ccc(cc2O1)OC)c1cc(S(=O)(=O)[O-])c(O)cc1.O.O.O.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: 7.752 ± 0.007 Å
• b: 9.78 ± 0.008 Å
• c: 15.148 ± 0.013 Å
• α: 77.246 ± 0.013°
• β: 84.484 ± 0.014°
• γ: 70.415 ± 0.012°
• Cell volume: 1055 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No