Information card for entry 4308848

Structure parameters

• Common name: tbupypyphZnAqua
• Chemical name: (2-Picolyl)(6-phenyl-2-picolyl)(2-hydroxy-3,5-di-tert-butyl-benzyl)amin- aqua-zink-perchlorat
• Formula: C34 H42 Cl3 N3 O6 Zn
• Calculated formula: C34 H42 Cl3 N3 O6 Zn
• SMILES: [Zn]123([n]4c(cccc4)C[N]2(Cc2[n]1c(ccc2)c1ccccc1)Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)[OH2].[O-]Cl(=O)(=O)=O.C(Cl)Cl
• Title of publication: Zinc Complex Chemistry of N,N,O Ligands Providing a Hydrophobic Cavity
• Authors of publication: Florian Gross; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3321 - 3329
• a: 11.85 ± 0.05 Å
• b: 12.46 ± 0.05 Å
• c: 14.44 ± 0.06 Å
• α: 96.51 ± 0.08°
• β: 108.2 ± 0.07°
• γ: 111.18 ± 0.08°
• Cell volume: 1826 ± 13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No