Information card for entry 1549439

Structure parameters

• Chemical name: [(Cyclohex-1-enyl)cyclohexylamido]bis(dicyclohexylamido)[methyltris(pentafluorophenyl)borato]zirconium(IV) hexane monosolvate
• Formula: C61 H81 B F15 N3 Zr
• Calculated formula: C61 H81 B F15 N3 Zr
• SMILES: [Zr]12(N(C3CCCCC3)C3CCCCC3)(N(C3CCCCC3)C3CCCCC3)(N(C3CCCCC3)[C]13CCCC[CH]=32).C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CCCCCC
• Title of publication: Crystal structure of a zwitterionic azaallyl zirconiumamide complex bearing a Zr^+^-μ-CH~3~—B^{-^} moiety and one equivalent of <i>n</i>-hexane as a solvent
• Authors of publication: Frerichs, Nils; Adler, Christian; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: x180644
• a: 23.493 ± 0.0015 Å
• b: 11.9942 ± 0.0008 Å
• c: 21.8489 ± 0.0014 Å
• α: 90°
• β: 104.259 ± 0.0019°
• γ: 90°
• Cell volume: 5966.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes