Information card for entry 2207110

Structure parameters

• Chemical name: catena-Poly[[[diaqua(pyrimidin-2-ylsulfanylacetato)lanthanum(III)]-di- μ-pyrimidin-2-ylsulfanylacetato] trihydrate]
• Formula: C18 H25 La N6 O11 S3
• Calculated formula: C18 H25 La N6 O11 S3
• SMILES: [La]1234([O]=C([O]1[La]15([O]=C([O]41)CSc1ncccn1)([O]=C(O5)CSc1ncccn1)([OH2])[OH2])CSc1ncccn1)(OC(=O)CSc1ncccn1)([O]=C(O2)CSc1ncccn1)([O]=C(O3)CSc1ncccn1)([OH2])[OH2].O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaqua(pyrimidin-2-ylsulfanylacetato)lanthanum(III)]-di-μ-pyrimidin-2-ylsulfanylacetato] trihydrate]
• Authors of publication: Hao, Hong-Qing; Zhang, Hui; Chen, Jian-Gu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1960 - m1962
• a: 8.8145 ± 0.0003 Å
• b: 11.8211 ± 0.0005 Å
• c: 25.887 ± 0.001 Å
• α: 90°
• β: 97.046 ± 0.001°
• γ: 90°
• Cell volume: 2676.98 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No