Information card for entry 4320579

Structure parameters

• Common name: TpZnS2Bu
• Chemical name: Hydrotris(5-methyl-3-phenylpyrazol-1-yl)borato)-zink-2-butylthiolat
• Formula: C34 H37 B N6 S Zn
• Calculated formula: C34 H37 B N6 S Zn
• SMILES: [Zn]12([n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C)SC(C)CC
• Title of publication: Functional Modeling of Cobalamine-Independent Methionine Synthase with Pyrazolylborate-Zinc-Thiolate Complexes
• Authors of publication: Udo Brand; Michael Rombach; Jan Seebacher; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6151 - 6157
• a: 10.1782 ± 0.0016 Å
• b: 11.1262 ± 0.0017 Å
• c: 28.835 ± 0.005 Å
• α: 90°
• β: 99.35 ± 0.003°
• γ: 90°
• Cell volume: 3222 ± 0.9 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No