Information card for entry 4105546

Structure parameters

• Common name: 5
• Formula: C58 H67 Hf N3
• Calculated formula: C58 H67 Hf N3
• SMILES: [Hf]12(N(CCN1[C@H](c1cc(cc(c1)C)C)Cc1ccccc1)[C@H](c1cc(cc(c1)C)C)Cc1ccccc1)([n]1ccccc1c1ccccc21)Cc1ccccc1.CCCCCC.[Hf]12(N(CCN1[C@@H](c1cc(cc(c1)C)C)Cc1ccccc1)[C@@H](c1cc(cc(c1)C)C)Cc1ccccc1)([n]1ccccc1c1ccccc21)Cc1ccccc1.CCCCCC
• 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: 11.146 ± 0.007 Å
• b: 13.285 ± 0.006 Å
• c: 19.22 ± 0.011 Å
• α: 69.96 ± 0.02°
• β: 88.4 ± 0.03°
• γ: 69.84 ± 0.02°
• Cell volume: 2497 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No