Information card for entry 4323958

Structure parameters

• Chemical name: Hydro-tris(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink-methylcarbonat
• Formula: C41 H49 B N6 O3 Zn
• Calculated formula: C41 H49 B N6 O3 Zn
• SMILES: [Zn]12([n]3n(c(cc3c3ccc(cc3)C(C)C)C)[BH](n3[n]1c(cc3C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)OC(=O)OC
• Title of publication: Small Molecule Chemistry of the Pyrazolylborate-Zinc Unit TpCum,MeZn
• Authors of publication: Michael Ruf; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 6571 - 6578
• a: 8.794 ± 0.005 Å
• b: 22.329 ± 0.007 Å
• c: 20.001 ± 0.008 Å
• α: 90°
• β: 93.44 ± 0.04°
• γ: 90°
• Cell volume: 3920 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.048
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.1188
• Goodness-of-fit parameter for all reflections: 1.123
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No