Information card for entry 4323385

Structure parameters

• Chemical name: [Hydrotris(3-phenylpyrazol-1-yl)borato](pentane-2.4-dionato)zinc(II)
• Formula: C32 H29 B N6 O2 Zn
• Calculated formula: C32 H29 B N6 O2 Zn
• SMILES: [Zn]123([O]=C(C)C=C(O1)C)[n]1n([BH](n4[n]2c(cc4)c2ccccc2)n2[n]3c(cc2)c2ccccc2)ccc1c1ccccc1
• Title of publication: Cobalt as a Probe for Zinc in Metalloenzyme Model Compounds? A Comparison of Spectroscopic Features and Coordination Geometry of Four- and Five-Coordinate Complexes. Crystal and Molecular Structures of [Co(η^3^-Tp^Ph^)(η^2^-Tp^Ph^)], [(η^3^-Tp^Ph^)Zn(anthranilate)], and [(η^3^-Tp^Ph^)M(η^2^-acac)] (Tp^Ph^ = Hydrotris(3-phenylpyrazol-1-yl)borate, acac = Pentane-2,4-dionate, and M = Zn, Co)
• Authors of publication: Andreas Kremer-Aach; Wolfgang Kläui; Ralf Bell; Angela Strerath; Hartmut Wunderlich; Dietrich Mootz
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 1552 - 1563
• a: 16.334 ± 0.003 Å
• b: 11.545 ± 0.002 Å
• c: 15.816 ± 0.003 Å
• α: 90°
• β: 94.77 ± 0.01°
• γ: 90°
• Cell volume: 2972.2 ± 0.9 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: 0.0878
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0825
• Goodness-of-fit parameter for all reflections: 0.81
• Goodness-of-fit parameter for significantly intense reflections: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No