Information card for entry 2228893

Structure parameters

• Chemical name: Tetrakis(μ-3-azaniumylbenzoato)- κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>': <i>O</i>;κ^4^<i>O</i>:<i>O</i>'-bis[triaquachloridolanthanum(III)] tetrachloride dihydrate
• Formula: C28 H44 Cl6 La2 N4 O16
• Calculated formula: C28 H40 Cl6 La2 N4 O14
• SMILES: C1(c2cccc(c2)[NH3+])=[O][La]234([O](C(c5cccc([NH3+])c5)=[O]2)[La]2(O1)([O]=C(c1cccc(c1)[NH3+])O4)([O]3C(c1cccc([NH3+])c1)=[O]2)(Cl)([OH2])([OH2])[OH2])(Cl)([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Tetrakis(μ-3-azaniumylbenzoato)-κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^4^<i>O</i>:<i>O</i>'-bis[triaquachloridolanthanum(III)] tetrachloride dihydrate
• Authors of publication: Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m115 - m116
• a: 11.2988 ± 0.0003 Å
• b: 19.8679 ± 0.0004 Å
• c: 10.4679 ± 0.0003 Å
• α: 90°
• β: 112.693 ± 0.001°
• γ: 90°
• Cell volume: 2167.96 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0838
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes