Information card for entry 4105544

Structure parameters

• Common name: 7
• Formula: C72 H59 B F15 Hf N3
• Calculated formula: C72 H59 B F15 Hf N3
• SMILES: [Hf]1(N(CCN1[C@H](c1cc(cc(c1)C)C)Cc1ccccc1)[C@@H](c1cc(cc(c1)C)C)Cc1ccccc1)([n]1c(cccc1C[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)C)Cc1ccccc1.c1ccccc1
• Title of publication: Oxidant-Free Direct Coupling of Internal Alkynes and 2-Alkylpyridine via Double C-H Activations by Alkylhafnium Complexes
• Authors of publication: Hayato Tsurugi; Koji Yamamoto; Kazushi Mashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 732 - 735
• a: 13.935 ± 0.006 Å
• b: 14.557 ± 0.006 Å
• c: 17.158 ± 0.009 Å
• α: 83.02 ± 0.02°
• β: 80.76 ± 0.02°
• γ: 63.387 ± 0.014°
• Cell volume: 3067 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1249
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No