Information card for entry 4117175

Structure parameters

• Chemical name: Bis[Hydrotris(3-(3'-pyridyl)-5-methyl-pyrazole-1-yl)borato-zinc-hydroxide] hydroperchlorate
• Formula: C57 H66 B2 Cl N18 O9.5 Zn2
• Calculated formula: C57 H66 B2 Cl N18 O9.5 Zn2
• SMILES: [Zn]123([n]4n(c(cc4c4cnccc4)C)[BH](n4[n]1c(cc4C)c1cnccc1)n1[n]2c(cc1C)c1c[n](ccc1)[Zn]12([n]4n(c(cc4c4cnccc4)C)[BH](n4[n]1c(cc4C)c1cnccc1)n1[n]2c(cc1C)c1c[n]3ccc1)O)[OH2].Cl(=O)(=O)(=O)[O-].OC.OC.CO.O
• Title of publication: Zn-O2H3-Zn: a Coordination Mode of the Hydrolytic Zinc-Aqua Function and a Possible Structural Motif for Oligozinc Enzymes
• Authors of publication: Michael Ruf; Karl Weis; Heinrich Vahrenkamp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 9288 - 9294
• a: 15.068 ± 0.001 Å
• b: 15.601 ± 0.001 Å
• c: 17.734 ± 0.001 Å
• α: 99.57 ± 0.007°
• β: 105.19 ± 0.008°
• γ: 113.43 ± 0.007°
• Cell volume: 3515.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2066
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.2651
• Weighted residual factors for significantly intense reflections: 0.1699
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No