Information card for entry 7101420

Structure parameters

• Formula: C52 H60 B2 N12 Ni O4 S4 W2
• Calculated formula: C52 H60 B2 N12 Ni O4 S4 W2
• SMILES: [C]12#[C](S[Ni]3(S1)S[C]1#[C](S3)[W]341(C#[O])(C#[O])[n]1c(C)cc(C)n1[BH](n1[n]3c(C)cc1C)n1[n]4c(C)cc1C)[W]132(C#[O])(C#[O])[n]2c(C)cc(n2[BH](n2c(cc(C)[n]32)C)n2[n]1c(C)cc2C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Acetylenedithiolate alkyne complex formation renders it a dithiolate chelate ligand
• Authors of publication: Wolfram Willy Seidel; Tania Pape; Markus Schaffrath
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 38
• a: 10.1411 ± 0.0017 Å
• b: 18.928 ± 0.003 Å
• c: 15.605 ± 0.003 Å
• α: 90°
• β: 101.751 ± 0.003°
• γ: 90°
• Cell volume: 2932.6 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No