Information card for entry 4112079

Structure parameters

• Formula: C17 H28 Cl2 N2 Ni O4 S2 W
• Calculated formula: C17 H28 Cl2 N2 Ni O4 S2 W
• SMILES: [Ni]1234[W]5([S]1C(C)(C)C[N]3(CC[N]4(CC([S]25)(C)C)C)C)(C#[O])(C#[O])(C#[O])C#[O].ClCCl
• 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: 18.3245 ± 0.0011 Å
• b: 12.7484 ± 0.0007 Å
• c: 20.575 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4806.5 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No