Information card for entry 4332107

Structure parameters

• Formula: C47 H50 B N6 O2 S2 W
• Calculated formula: C47 H50 B N6 O2 S2 W
• SMILES: [W]123([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)([C](#[C]3SCc1ccccc1)SCc1ccccc1)(C(=O)Cc1ccccc1)C#[O].c1c(C)cccc1
• Title of publication: Molybdenum and Tungsten η2-Alkyne-1-thio Complexes Acting as Sulfur Donors in Homoleptic Werner Type Complexes with Nickel(II) and Palladium(II)
• Authors of publication: Seidel, Wolfram W.; Ibarra Arias, Maria D.; Schaffrath, Markus; Jahnke, Mareike C.; Hepp, Alexander; Pape, Tania
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 4791 - 4800
• a: 11.0754 ± 0.0005 Å
• b: 17.8315 ± 0.0008 Å
• c: 11.7455 ± 0.0006 Å
• α: 90°
• β: 108.49 ± 0.001°
• γ: 90°
• Cell volume: 2199.89 ± 0.18 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No