Information card for entry 4331674

Structure parameters

• Formula: C19 H28 N2 Ni O5 S2 W
• Calculated formula: C19 H28 N2 Ni O5 S2 W
• SMILES: [W]([S]1[Ni]23SC(C[N]43CCC[N]2(CC1(C)C)CCC4)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A Kinetic Study of the Ring-Opening Process in Tungsten Carbonyl Complexes Containing Hemilabile Metallodithiolate Ligands
• Authors of publication: Phelps, Andrea L.; Rampersad, Marilyn V.; Fitch, Shawn B.; Darensbourg, Marcetta Y.; Darensbourg, Donald J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 119 - 126
• a: 8.436 ± 0.003 Å
• b: 13.053 ± 0.005 Å
• c: 20.888 ± 0.008 Å
• α: 90°
• β: 94.846 ± 0.006°
• γ: 90°
• Cell volume: 2291.9 ± 1.5 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: 0.0462
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No