Information card for entry 4311575

Structure parameters

• Common name: Tp(Cum,Me)ZnSEt
• Chemical name: Hydrotris(3-cumyl-5-methylpyrazol-1-yl)borato-zink-ethanthiolat
• Formula: C41 H51 B N6 S Zn
• Calculated formula: C41 H51 B N6 S Zn
• SMILES: [Zn]12(SCC)[n]3n([BH](n4[n]1c(cc4C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)c(cc3c1ccc(cc1)C(C)C)C
• Title of publication: Pyrazolylborate-Zinc Alkoxide Complexes. 2. Solvolytic Chemistry
• Authors of publication: Horst Brombacher; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6050 - 6053
• a: 9.1037 ± 0.0014 Å
• b: 21.911 ± 0.004 Å
• c: 20.208 ± 0.003 Å
• α: 90°
• β: 92.837 ± 0.004°
• γ: 90°
• Cell volume: 4026 ± 1.1 ų
• Cell temperature: 206 ± 2 K
• Ambient diffraction temperature: 206 ± 2 K
• Number of distinct elements: 6
• 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: 0.1336
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No