Information card for entry 4327591

Structure parameters

• Common name: TpPhe,MeZnSH
• Chemical name: Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-hydrogensulfide
• Formula: C32 H32 B N7 S Zn
• Calculated formula: C32 H32 B N7 S Zn
• SMILES: [Zn]12(S)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C.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: 12.828 ± 0.003 Å
• b: 23.793 ± 0.005 Å
• c: 10.912 ± 0.002 Å
• α: 90°
• β: 112.22 ± 0.03°
• γ: 90°
• Cell volume: 3083.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No