Information card for entry 2007480

Structure parameters

• Common name: Lead(II)bis(2-fluorobenzoato)-bis(thiourea)monohydrate
• Chemical name: (catena-(bis(μ-thiourea-S,S)-2-fluorobenzoato)-lead(II)) 2-fluorobenzoate - water (1/1)
• Formula: C16 H18 F2 N4 O5 Pb S2
• Calculated formula: C16 H18 F2 N4 O5 Pb S2
• SMILES: [Pb]12([O]=C(c3c(cccc3)F)O1)([S]=C(N)N)[S](=C(N)N)[Pb]1([O]=C(c3c(cccc3)F)O1)([S]=C(N)N)[S]2=C(N)N.c1(c(cccc1)F)C(=O)[O-].O.c1(c(cccc1)F)C(=O)[O-].O
• Title of publication: Poly[[(2-fluorobenzoato)lead(II)-di-μ-thiourea-<i>S</i>:<i>S</i>] 2-Fluorobenzoate Monohydrate]
• Authors of publication: Ragan, Colman; Jai-nhuknan, Jaran; Hughes, John M.; Cantrell, Joseph S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: IUC9800032
• a: 7.406 ± 0.001 Å
• b: 12.386 ± 0.002 Å
• c: 12.409 ± 0.003 Å
• α: 105.9 ± 0.02°
• β: 101.6 ± 0.02°
• γ: 91.27 ± 0.02°
• Cell volume: 1068.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.076
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No