Information card for entry 4112078

Structure parameters

• Formula: C15 H20 N2 Ni O5 S2 W
• Calculated formula: C15 H20 N2 Ni O5 S2 W
• SMILES: C(#[O])[W](C#[O])(C#[O])(C#[O])(C#[O])[S]1CC[N]23CCC[N]4(CCC2)CCS[Ni]134
• 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: 7.2847 ± 0.0012 Å
• b: 13.392 ± 0.002 Å
• c: 20.266 ± 0.003 Å
• α: 90°
• β: 91.712 ± 0.003°
• γ: 90°
• Cell volume: 1976.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No