Information card for entry 2013734

Structure parameters

• Chemical name: Diaquatris-bis[(μ-2-Fluorobenzoato-o,o':o')(μ-2-Fluorobenzoato-o,o' (2-Fluorobenzoato-o)(4,4'-bipyridine-N)-lanthanum(III)]
• Formula: C31 H22 F3 La N2 O7
• Calculated formula: C31 H22 F3 La N2 O7
• SMILES: [La]123(OC(=O)c4c(cccc4)F)([OH2])([n]4ccc(cc4)c4ccncc4)[O]=C(c4c(cccc4)F)O[La]4([OH2])([O]=C(c5c(cccc5)F)O1)([n]1ccc(cc1)c1ccncc1)(OC(c1c(cccc1)F)=[O]2)([O]=C(c1c(cccc1)F)O3)OC(c1c(cccc1)F)=[O][La]123(OC(=[O]4)c4c(cccc4)F)([OH2])([n]4ccc(cc4)c4ccncc4)[O]=C(c4c(cccc4)F)O[La]([OH2])([O]=C(c4c(cccc4)F)O1)([n]1ccc(cc1)c1ccncc1)(OC(c1c(cccc1)F)=[O]2)([O]=C(c1c(cccc1)F)O3)OC(c1c(cccc1)F)=O
• Title of publication: Tetra-μ-2-fluorobenzoato-bis[aqua(4,4'-bipyridine)(2-fluorobenzoato)lanthanum(III)]
• Authors of publication: Li, Xia; Zou, Ying-Quan; Song, Hai-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m110 - m111
• a: 9.746 ± 0.005 Å
• b: 12.78 ± 0.007 Å
• c: 13.315 ± 0.007 Å
• α: 113.132 ± 0.009°
• β: 104.763 ± 0.009°
• γ: 96.916 ± 0.009°
• Cell volume: 1428.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes