Information card for entry 2239349

Structure parameters

• Chemical name: Poly[[nonaaquabis(μ-5-hydroxybenzene-1,3-dicarboxylato)(5-hydroxybenzene-1,3-dicarboxylato)dicerium(III)] hexahydrate]
• Formula: C24 H42 Ce2 O30
• Calculated formula: C24 H12 Ce2 O30
• SMILES: [Ce]1([OH2])([OH2])([OH2])([OH2])([OH2])OC(=[O]1)c1cc(cc(O)c1)C1=[O][Ce]2(O1)(OC(=O)c1cc(cc(O)c1)C(=O)[O-])([OH2])([OH2])([OH2])([OH2])OC(=[O]2)c1cc(O)cc(c1)C1=[O][Ce]2([OH2])([OH2])([OH2])([OH2])([OH2])(O1)OC(=[O]2)c1cc(cc(O)c1)C1=[O][Ce](O1)(OC(=O)c1cc(cc(O)c1)C(=O)[O-])(OC(=O)c1cc(O)cc(c1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Poly[[nonaaquabis(μ-5-hydroxybenzene-1,3-dicarboxylato)(5-hydroxybenzene-1,3-dicarboxylato)dicerium(III)] hexahydrate]
• Authors of publication: Fan, Xiao; Daiguebonne, Carole; Guillou, Olivier; Camara, Magatte
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: m181 - m182
• a: 10.715 ± 0.0003 Å
• b: 11.1039 ± 0.0002 Å
• c: 16.3611 ± 0.0004 Å
• α: 90°
• β: 100.975 ± 0.002°
• γ: 90°
• Cell volume: 1911.01 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes