Information card for entry 4307203

Structure parameters

• Common name: [(SC3H6S)(Nidppe)2](BF4)2
• Formula: C57 H57 B2 F8 N Ni2 P4 S2
• Calculated formula: C57 H57 B2 F8 N Ni2 P4 S2
• SMILES: [Ni]12([S](CCC[S]23)[Ni]23[P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.[B](F)(F)(F)[F-].[B](F)(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: 12.1836 ± 0.0005 Å
• b: 47.75 ± 0.002 Å
• c: 10.3067 ± 0.0004 Å
• α: 90°
• β: 107.914 ± 0.001°
• γ: 90°
• Cell volume: 5705.4 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1783
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No