Information card for entry 4063547

Structure parameters

• Formula: C48 H58 N2 S4 Ta2
• Calculated formula: C48 H58 N2 S4 Ta2
• SMILES: [Ta]1234(Sc5ccc(cc5)C)(Sc5ccc(cc5)C)([N]#[N][Ta]5678(Sc9ccc(cc9)C)(Sc9ccc(cc9)C)[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)[c]5([c]1([c]2([c]3([c]45C)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: 14.647 ± 0.002 Å
• b: 16.757 ± 0.002 Å
• c: 19.581 ± 0.003 Å
• α: 90°
• β: 90.797 ± 0.004°
• γ: 90°
• Cell volume: 4805.5 ± 1.1 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No