Information card for entry 4110997

Structure parameters

• Formula: C39 H62 La N15 O S7
• Calculated formula: C39 H62 La N15 O S7
• SMILES: C(=N[La](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)[OH2])=S.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C
• Title of publication: Anionic Rare-Earth Thiocyanate Complexes as Building Blocks for Low-Melting Metal-Containing Ionic Liquids
• Authors of publication: Peter Nockemann; Ben Thijs; Niels Postelmans; Kristof Van Hecke; Luc Van Meervelt; Koen Binnemans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13658 - 13659
• a: 8.862 ± 0.003 Å
• b: 16.292 ± 0.004 Å
• c: 20.09 ± 0.006 Å
• α: 99.987 ± 0.016°
• β: 97.99 ± 0.02°
• γ: 99.916 ± 0.019°
• Cell volume: 2771 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No