Information card for entry 4331086

Structure parameters

• Formula: C86 H78 B2 F48 N8 Zr2
• Calculated formula: C86 H78 B2 F48 N8 Zr2
• SMILES: [Zr]123456([H][Zr]789([H]1)([H]2)([H]3)N1CC[N]8(CC[N]9(CC[N]7(CC1)C)C)C)N1CC[N]5(CC[N]6(CC[N]4(CC1)C)C)C.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F
• Title of publication: Cationic Zirconium Hydrides Supported by an NNNN-Type Macrocyclic Ligand: Synthesis, Structure, and Reactivity
• Authors of publication: Heiko Kulinna; Thomas P. Spaniol; Laurent Maron; Jun Okuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12462 - 12472
• a: 13.658 ± 0.003 Å
• b: 17.059 ± 0.004 Å
• c: 20.564 ± 0.004 Å
• α: 94.157 ± 0.004°
• β: 90.002 ± 0.004°
• γ: 95.107 ± 0.005°
• Cell volume: 4759.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1651
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No