Information card for entry 4311579

Structure parameters

• Common name: Tp(Ph,Me)ZnSC(S)OEt
• Chemical name: Hydrotris(3-phenyl-5-methyl-pyrazol-1-yl)borato-zink-(O-ethyl)-dithiocarbonat
• Formula: C33 H33 B N6 O S2 Zn
• Calculated formula: C33 H33 B N6 O S2 Zn
• SMILES: [Zn]12([n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C)SC(=S)OCC
• Title of publication: Pyrazolylborate-Zinc Alkoxide Complexes. 1. Basic Properties, Methylations, and Heterocumulene Insertions
• Authors of publication: Horst Brombacher; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6042 - 6049
• a: 9.526 ± 0.002 Å
• b: 18.106 ± 0.005 Å
• c: 18.99 ± 0.005 Å
• α: 90°
• β: 94.959 ± 0.005°
• γ: 90°
• Cell volume: 3263.1 ± 1.4 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 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: 0.1793
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No