Information card for entry 4327592

Structure parameters

• Common name: TpPyr,MeZnSH
• Chemical name: Hydrotris(5-methyl-3-3'pyridyl-pyrazol-1-yl)borato-zinc-hydrogensulfide
• Formula: C31 H32 B N11 S Zn
• Calculated formula: C31 H32 B N11 S Zn
• SMILES: [Zn]12(S)[n]3n([BH](n4[n]1c(cc4C)c1cccnc1)n1[n]2c(cc1C)c1cccnc1)c(cc3c1cccnc1)C.N#CC.N#CC
• Title of publication: Pyrazolylborate-Zinc-Hydrosulfide Complexes and Their Reactions
• Authors of publication: Michael Rombach; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6144 - 6150
• a: 10.902 ± 0.002 Å
• b: 15.526 ± 0.003 Å
• c: 19.945 ± 0.004 Å
• α: 90°
• β: 101.92 ± 0.03°
• γ: 90°
• Cell volume: 3303.2 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No