Information card for entry 7105853

Structure parameters

• Formula: C20 H52 B18 N2 Zn3
• Calculated formula: C20 H52 B18 N2 Zn3
• SMILES: [N]1(C[C]234[BH]567[BH]89%10[B]%1125([H]2)[BH]58%12[BH]8%139[BH]96%10[CH]47[BH]4%139[BH]658[B]3%11%12([H][Zn]12CC)[Zn]1246[B]3456[B]789([H]%10)[BH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%11%17%13[BH]39%12[BH]16%11[BH]2%16%17[CH]%158[C]47%14C[N](C)(C)[Zn]%10([H]5)CC)(C)C.c1ccccc1
• Title of publication: Charge-compensated Zn metallocenes with s-/p-chelating carboranyl ligands for the formation of constrained geometry Ru(II) and Ni(II) complexes
• Authors of publication: Jong-Dae Lee; Won-Sik Han; Tae-Jin Kim; Sang Hern Kim; Sang Ook Kang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1018
• a: 14.811 ± 0.005 Å
• b: 19.09 ± 0.007 Å
• c: 13.027 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3683 ± 2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1591
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No