Information card for entry 4113760

Structure parameters

• Formula: C61 H92 B2 Co2 N12 O3
• Calculated formula: C61 H92 B2 Co2 N12 O3
• SMILES: [Co]123([O]=C(O1)O[Co]14[n]5n(c(cc5C(C)(C)C)C)[BH](n5[n]1c(cc5C)C(C)(C)C)n1[n]4c(cc1C)C(C)(C)C)[n]1n(c(cc1C(C)(C)C)C)[BH](n1[n]2c(cc1C)C(C)(C)C)n1[n]3c(cc1C)C(C)(C)C.c1ccccc1.c1ccccc1
• 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: 19.096 ± 0.003 Å
• b: 14.431 ± 0.002 Å
• c: 24.382 ± 0.004 Å
• α: 90°
• β: 95.035 ± 0.004°
• γ: 90°
• Cell volume: 6693.1 ± 1.8 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 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: 0.3571
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No