Information card for entry 2243983

Structure parameters

• Chemical name: Poly[tetraaqua{μ~2~-4,4'-[4,5-bis(4-carboxyphenyl)benzene-1,2-diyl]dibenzoato}tristrontium(II)]
• Formula: C68 H46 O20 Sr3
• Calculated formula: C68 H46 O20 Sr3
• SMILES: C(=O)(c1ccc(cc1)c1c(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c(c1)c1ccc(C(=O)[O-])cc1)O.O.O.[Sr+2].[Sr+2].[Sr+2].C(=O)(c1ccc(cc1)c1c(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c(c1)c1ccc(C(=O)[O-])cc1)O.O.O
• Title of publication: Two metal–organic frameworks based on Sr^2+^ and 1,2,4,5-tetrakis(4-carboxyphenyl)benzene linkers
• Authors of publication: Usman, Muhammad; Ogebule, Lydia; Castañeda, Raúl; Oskolkov, Evgenii; Timofeeva, Tatiana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1243 - 1248
• a: 9.24 ± 0.003 Å
• b: 11.33 ± 0.004 Å
• c: 19.414 ± 0.007 Å
• α: 80.147 ± 0.006°
• β: 81.815 ± 0.007°
• γ: 85.494 ± 0.007°
• Cell volume: 1979 ± 1.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes