Information card for entry 4113762

Structure parameters

• Formula: C45 H46 B2 F15 N6 O2 Zn
• Calculated formula: C45 H46 B2 F15 N6 O2 Zn
• Title of publication: Protonation and Reactivity towards Carbon Dioxide of the Mononuclear Tetrahedral Zinc and Cobalt Hydroxide Complexes, [TpBut,Me]ZnOH and [TpBut,Me]CoOH: Comparison of the Reactivity of the Metal Hydroxide Function in Synthetic Analogues of Carbonic Anhydrase
• Authors of publication: Catherine Bergquist; Tauqir Fillebeen; Melissa M. Morlok; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6189 - 6199
• a: 9.8138 ± 0.0007 Å
• b: 33.873 ± 0.003 Å
• c: 14.7045 ± 0.0011 Å
• α: 90°
• β: 94.476 ± 0.001°
• γ: 90°
• Cell volume: 4873.2 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No