Information card for entry 4063549

Structure parameters

• Formula: C62 H64 Cr2 N2 O8 S4 Ta2
• Calculated formula: C62 H64 Cr2 N2 O8 S4 Ta2
• SMILES: [c]12([c]3([c]4(C)[c]5([Ta]6134([c]25C)([N]#[N][Ta]12345([c]7([c]1([c]4([c]5([c]27C)C)C)C)C)[S](c1ccc(cc1)C)[Cr]([S]3c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])[S](c1ccc(cc1)C)[Cr]([S]6c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])C)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: 12.0474 ± 0.001 Å
• b: 12.0476 ± 0.001 Å
• c: 13.151 ± 0.0011 Å
• α: 112.933 ± 0.001°
• β: 110.058 ± 0.0007°
• γ: 101.545 ± 0.0013°
• Cell volume: 1523.4 ± 0.2 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: 0.0302
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No