Information card for entry 4323956

Structure parameters

• Chemical name: Bis[Hydrobis(3-cumyl-5-methyl-pyrazol-1-yl)-(5-cumyl-3-methyl-pyrazol-1-yl) borato-zink]-oxid
• Formula: C79 H98 B2 N12 O3 Zn2
• Calculated formula: C80 H92 B2 N12 O4 Zn2
• SMILES: [BH]12n3c(C)cc([n]3[Zn]([n]3n1c(cc3c1ccc(cc1)C(C)C)C)([n]1n2c(cc1C)c1ccc(cc1)C(C)C)O[Zn]12[n]3c(cc(C)n3[BH](n3[n]1c(cc3C)c1ccc(cc1)C(C)C)n1[n]2c(cc1c1ccc(cc1)C(C)C)C)c1ccc(cc1)C(C)C)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: 23.293 ± 0.014 Å
• b: 13.369 ± 0.003 Å
• c: 26.745 ± 0.008 Å
• α: 90°
• β: 104.61 ± 0.04°
• γ: 90°
• Cell volume: 8059 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2018
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections: 0.3688
• Weighted residual factors for significantly intense reflections: 0.2019
• Goodness-of-fit parameter for all reflections: 1.098
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No