Information card for entry 7014930

Structure parameters

• Common name: (Ca(ttfpz)2(thf)4)
• Chemical name: [Ca(ttfpz)2(thf)4]
• Formula: C32 H40 Ca F6 N4 O4 S2
• Calculated formula: C32.004 H40 Ca F6 N4 O4 S2
• Title of publication: Divalent metal complexes (Ca, Sr, Ba, Yb) of the unsymmetrical 3-(2'-thienyl)-5-(trifluoromethyl)pyrazolate ligand.
• Authors of publication: Deacon, Glen B.; Junk, Peter C.; Urbatsch, Aron
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1601 - 1609
• a: 18.1794 ± 0.0003 Å
• b: 9.9826 ± 0.0002 Å
• c: 19.4586 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3531.3 ± 0.12 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No