Information card for entry 4063550

Structure parameters

• Formula: C52 H58 Cr N2 O4 S4 Ta2
• Calculated formula: C52 H58 Cr N2 O4 S4 Ta2
• SMILES: [Ta]12345([S](c6ccc(cc6)C)[Cr]([S]1c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])(N=N[Ta]1678(Sc9ccc(cc9)C)(Sc9ccc(cc9)C)[c]9([c]1([c]6([c]7([c]89C)C)C)C)C)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C
• Title of publication: Sulfur-Bridged Ta‒M (M = Mo, Cr) Multinuclear Complexes Bearing a Four-Electron-Reduced Dinitrogen Ligand
• Authors of publication: Takada, Ryoichi; Hirotsu, Masakazu; Nishioka, Takanori; Hashimoto, Hideki; Kinoshita, Isamu
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4232
• a: 15.1344 ± 0.0009 Å
• b: 21.6161 ± 0.001 Å
• c: 16.7735 ± 0.0009 Å
• α: 90°
• β: 109.608 ± 0.0014°
• γ: 90°
• Cell volume: 5169.2 ± 0.5 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193.1 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: 0.0488
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No