Information card for entry 4063569

Structure parameters

• Formula: C65 H43 B F15 N O P2 Zr
• Calculated formula: C65 H43 B F15 N O P2 Zr
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)O[Zr]12345678(C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Investigation of the Reactivity of Hydroxyborate Salts with Group IV Metal Complexes: Synthesis and Structural Characterization of the Zirconium and Hafnium Ionic Complexes [PPN]+[Cp2MMe(OB(C6F5)3)]−
• Authors of publication: Kelsen, Vinciane; Vallée, Christophe; Jeanneau, Erwann; Bibal, Christine; Santini, Catherine C.; Chauvin, Yves; Olivier-Bourbigou, Hélène
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4284
• a: 12.4937 ± 0.0003 Å
• b: 13.2762 ± 0.0003 Å
• c: 18.9678 ± 0.0004 Å
• α: 106.321 ± 0.001°
• β: 100.322 ± 0.001°
• γ: 105.674 ± 0.001°
• Cell volume: 2794.12 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1245
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No