Information card for entry 4320580

Structure parameters

• Chemical name: Hydro-tris(3-Phenyl-5-Methyl-Pyrazol-1-yl-borat)Zink-Thiophenolat
• Formula: C36 H33 B N6 S Zn
• Calculated formula: C36 H33 B N6 S Zn
• SMILES: [Zn]12([n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C)Sc1ccccc1
• 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: 19.461 ± 0.003 Å
• b: 11.1864 ± 0.0014 Å
• c: 29.978 ± 0.004 Å
• α: 90°
• β: 96.426 ± 0.003°
• γ: 90°
• Cell volume: 6485.2 ± 1.6 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 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: 0.2508
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.3545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No