Information card for entry 4311576

Structure parameters

• Common name: Tp(Ph,Me)ZnS(CH2)2SC(S)OMe
• Chemical name: Hydrotris(3-phenyl-5-methyl-pyrazol-1-yl)borato-zink -O-methylxanthogenato)ethanthiolat
• Formula: C34 H35 B N6 O S3 Zn
• Calculated formula: C34 H35 B N6 O S3 Zn
• SMILES: [Zn]12([n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C)SCCSC(=S)OC
• 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: 12.15 ± 0.002 Å
• b: 19.721 ± 0.004 Å
• c: 14.685 ± 0.003 Å
• α: 90°
• β: 96.548 ± 0.004°
• γ: 90°
• Cell volume: 3495.7 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.368
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.3148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.743
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No