Information card for entry 4323698

Structure parameters

• Chemical name: Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc
• Formula: C54 H50 B2 N18 Zn
• Calculated formula: C54 H50 B2 N18 Zn
• SMILES: [BH]12n3c(cc(c4cnccc4)[n]3[Zn]34([n]5n1c(cc5c1cnccc1)C)([n]1n2c(cc1c1cnccc1)C)[n]1c(cc(C)n1[BH](n1[n]3c(cc1C)c1cnccc1)n1[n]4c(cc1C)c1cnccc1)c1cnccc1)C
• Title of publication: Simple Zinc Complexes of Pyridyl-Substituted Tris(pyrazolyl)borate Ligands
• Authors of publication: Karl Weis; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 5592 - 5596
• a: 18.33 ± 0.002 Å
• b: 13.876 ± 0.001 Å
• c: 21.616 ± 0.001 Å
• α: 90°
• β: 115.96 ± 0.07°
• γ: 90°
• Cell volume: 4943 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1623
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.0922
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No