Information card for entry 2235653

Structure parameters

• Chemical name: Bis[tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]sodium trifluoromethanesulfonate
• Formula: C33 H44 F3 N12 Na O3 S
• Calculated formula: C33 H44 F3 N12 Na O3 S
• SMILES: n12C3n4[n](c(C)cc4C)[Na]45([n]6c(C)cc(C)n6C(n6[n]4c(C)cc6C)n4[n]5c(cc4C)C)([n]4c(cc(C)n34)C)[n]2c(cc1C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bis[tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]sodium trifluoromethanesulfonate
• Authors of publication: Lyubartseva, Ganna; Parkin, Sean; Mallik, Uma Prasad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m973
• a: 9.0579 ± 0.0001 Å
• b: 12.5733 ± 0.0001 Å
• c: 16.4386 ± 0.0002 Å
• α: 90°
• β: 90.5917 ± 0.0004°
• γ: 90°
• Cell volume: 1872.05 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes