Information card for entry 4320582

Structure parameters

• Common name: TpPhe,MeZnMet
• Chemical name: Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-methioninat
• Formula: C50 H53 B N7 O2 S Zn
• Calculated formula: C50 H53 B N7 O2 S Zn
• 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: 9.8778 ± 0.0008 Å
• b: 18.4038 ± 0.0016 Å
• c: 25.762 ± 0.002 Å
• α: 90°
• β: 90 ± 0.002°
• γ: 90°
• Cell volume: 4683.2 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2014
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No