Information card for entry 4063548

Structure parameters

• Formula: C62 H64 Mo2 N2 O8 S4 Ta2
• Calculated formula: C62 H64 Mo2 N2 O8 S4 Ta2
• SMILES: [c]12([c]3([Ta]4562([c]([c]16C)(C)[c]53C)([N]#[N][Ta]12356([c]7([c]1([c]5([c]6([c]27C)C)C)C)C)[S](c1ccc(cc1)C)[Mo]([S]3c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])[S](c1ccc(cc1)C)[Mo]([S]4c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])C)C.c1ccccc1
• 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: 12.085 ± 0.002 Å
• b: 12.083 ± 0.002 Å
• c: 13.18 ± 0.002 Å
• α: 109.884 ± 0.0018°
• β: 112.865 ± 0.002°
• γ: 101.828 ± 0.0017°
• Cell volume: 1536.2 ± 0.4 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No