Information card for entry 2238678

Structure parameters

• Chemical name: Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κ<i>N</i>^2^)ethane]nickel(II) bis(trifluoromethanesulfonate) dihydrate
• Formula: C26 H32 F6 N12 Ni O10 S2
• Calculated formula: C26 H32 F6 N12 Ni O10 S2
• SMILES: c1ccn2[n]1[Ni]134([n]5cccn5C2(n2ccc[n]12)COC)[n]1cccn1C(n1ccc[n]31)(n1ccc[n]41)COC.C(F)(F)(S(=O)(=O)[O-])F.O.C(F)(F)(F)S(=O)(=O)[O-].O
• Title of publication: Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κ<i>N</i>^2^)ethane]nickel(II) bis(trifluoromethanesulfonate) dihydrate
• Authors of publication: Lyubartseva, Ganna; Parkin, Sean; Mallik, Uma Prasad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: m532 - m533
• a: 8.5582 ± 0.0002 Å
• b: 9.6515 ± 0.0002 Å
• c: 12.2347 ± 0.0002 Å
• α: 110.399 ± 0.001°
• β: 103.665 ± 0.001°
• γ: 97.317 ± 0.001°
• Cell volume: 895.66 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0329
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No