Information card for entry 4323955

Structure parameters

• Chemical name: Hydrobis(3-cumyl-5-methyl-pyrazol-1-yl)-(5-cumyl-3-methyl-pyrazol-1-yl)borato- zink-hydrogensulfid
• Formula: C45 H53 B N6 S Zn
• Calculated formula: C45 H53 B N6 S 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(cc1c1ccc(cc1)C(C)C)C)S.c1ccccc1
• 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: 12.297 ± 0.002 Å
• b: 13.991 ± 0.002 Å
• c: 14.617 ± 0.002 Å
• α: 72.36 ± 0.01°
• β: 65.31 ± 0.01°
• γ: 81.33 ± 0.01°
• Cell volume: 2176.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.272
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections: 0.1979
• Weighted residual factors for significantly intense reflections: 0.1238
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No