Information card for entry 2005570

Structure parameters

• Common name: praseodymium(III)tris(2,6-difluorobenzoate)monohydrate
• Chemical name: catena-poly[aquapraseodymium(III)-μ2$-2,6-difluorobenzoato-O,O'- μ2$-2,6-difluorobenzoato-Prκ2$O,O',Pr'κO-μ2$-2,6-difluoro benzoato-PrκO,O',Pr''kappaO]
• Formula: C21 H11 F6 O7 Pr
• Calculated formula: C21 H11 F6 O7 Pr
• SMILES: [Pr]1234([OH2])([O](C(=[O]1)c1c(F)cccc1F)[Pr]15([OH2])([O]=C(O1)c1c(F)cccc1F)([O]=C(O3)c1c(F)cccc1F)[O]4C(=[O]5)c1c(F)cccc1F)(OC(=O)c1c(F)cccc1F)[O]=C(O2)c1c(F)cccc1F
• Title of publication: Aquatris(2,6-difluorobenzoato)praseodymium(III)
• Authors of publication: Karipides, A. G.; Jai-nhuknan, J.; Cantrell, J. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2740 - 2742
• a: 21.803 ± 0.002 Å
• b: 12.319 ± 0.002 Å
• c: 7.898 ± 0.002 Å
• α: 90 ± 0.02°
• β: 92.11 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 2119.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.0757
• Goodness-of-fit parameter for all reflections: 1.148
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No