Information card for entry 4089070

Structure parameters

• Formula: C55 H69 B F15 N3 Zr
• Calculated formula: C55 H69 B F15 N3 Zr
• SMILES: [Zr](N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1.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)C
• Title of publication: Zwitterionic d0Metal Complexes [(Cy2N)3M]+[(μ-Me)B(C6F5)3]−(M = Ti, Zr, Hf) Derived from Tris(dicyclohexylamido)methyl Metal Precursors
• Authors of publication: Adler, Christian; Frerichs, Nils; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3728
• a: 25.1423 ± 0.0008 Å
• b: 12.1416 ± 0.0004 Å
• c: 17.4552 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5328.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No