Information card for entry 4112080

Structure parameters

• Formula: C14 H20 N2 Ni O4 S2 W
• Calculated formula: C14 H20 N2 Ni O4 S2 W
• SMILES: C([W]1(C#[O])(C#[O])([S]2CC[N]34CCC[N]5([Ni]24[S]1CC5)CCC3)C#[O])#[O]
• Title of publication: Characterization of Steric and Electronic Properties of NiN2S2 Complexes as S-Donor Metallodithiolate Ligands
• Authors of publication: Marilyn V. Rampersad; Stephen P. Jeffery; Melissa L. Golden; Jonghyuk Lee; Joseph H. Reibenspies; Donald J. Darensbourg; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17323 - 17334
• a: 13.397 ± 0.004 Å
• b: 12.386 ± 0.004 Å
• c: 11.005 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.1 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No