Information card for entry 4323365

Structure parameters

• Formula: C28 H44 N2 Ru S4
• Calculated formula: C28 H44 N2 Ru S4
• SMILES: [Ru]12(Sc3ccccc3S1)(Sc1c(S2)cccc1)#N.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, Structure, and Reactivity of Ruthenium and Osmium Nitrido Complexes with 1,2-Benzenedithiolate Ligands: N- versus S-Alkylation
• Authors of publication: Dieter Sellmann; Michael W. Wemple; Wolfgang Donaubauer; Frank W. Heinemann
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 1397 - 1402
• a: 36.881 ± 0.006 Å
• b: 9.402 ± 0.002 Å
• c: 17.652 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6120.9 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0399
• Goodness-of-fit parameter for all reflections: 0.635
• Goodness-of-fit parameter for significantly intense reflections: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No