Information card for entry 4307202

Structure parameters

• Common name: [Ni(PNP)(SCH2CH2SMe)](OTf)
• Formula: C15 H34 F3 N Ni O3 P2 S3
• Calculated formula: C15 H34 F3 N Ni O3 P2 S3
• SMILES: [Ni]12([P](CN(C[P]1(CC)CC)C)(CC)CC)SCC[S]2C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Studies of Structural Effects on the Half-Wave Potentials of Mononuclear and Dinuclear Nickel(II) Diphosphine/Dithiolate Complexes
• Authors of publication: Kendra Redin; Aaron D. Wilson; Rachel Newell; M. Rakowski DuBois; Daniel L. DuBois
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1268 - 1276
• a: 8.781 ± 0.003 Å
• b: 10.217 ± 0.003 Å
• c: 14.543 ± 0.004 Å
• α: 71.276 ± 0.007°
• β: 82.684 ± 0.007°
• γ: 81.593 ± 0.007°
• Cell volume: 1217.9 ± 0.6 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1526
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2568
• Weighted residual factors for all reflections included in the refinement: 0.3083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No