Information card for entry 7014936

Structure parameters

• Common name: (Ba(ttfpz)2(dme)3)
• Chemical name: [Ba(ttfpz)2(dme)3]
• Formula: C28 H38 Ba F6 N4 O6 S2
• Calculated formula: C28 H38 Ba F6 N4 O6 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: 20.2283 ± 0.0003 Å
• b: 19.7677 ± 0.0003 Å
• c: 36.87 ± 0.0006 Å
• α: 90°
• β: 101.292 ± 0.001°
• γ: 90°
• Cell volume: 14457.7 ± 0.4 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No