Information card for entry 4076743

Structure parameters

• Chemical name: trans-[Ru(t-BuNC)4(Sxylyl)2].2H2O?
• Formula: C36 H58 N4 O2 Ru S2
• Calculated formula: C36 H54 N4 O2 Ru S2
• SMILES: c1(c(cccc1C)C)S[Ru](C#[N]C(C)(C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)Sc1c(cccc1C)C.O.O
• Title of publication: σ-Acetylide Complexes of Ruthenium(IV) and Osmium(IV) Thiolates
• Authors of publication: Zhang, Qian-Feng; Lai, Chui-Ying; Wong, Wai-Yeung; Leung, Wa-Hung
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4017
• a: 9.2197 ± 0.0007 Å
• b: 9.9086 ± 0.0007 Å
• c: 12.3324 ± 0.0009 Å
• α: 108.901 ± 0.001°
• β: 100.538 ± 0.001°
• γ: 97.534 ± 0.001°
• Cell volume: 1025.71 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No