Information card for entry 4105547

Structure parameters

• Common name: 6
• Formula: C46 H49 Hf N3
• Calculated formula: C46 H49 Hf N3
• SMILES: [Hf]12([N](CCN1C(c1cc(cc(c1)C)C)Cc1ccccc1)=Cc1c2c(cc(c1)C)C)([n]1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 15.052 ± 0.005 Å
• b: 15.792 ± 0.005 Å
• c: 16.173 ± 0.006 Å
• α: 90°
• β: 97.127 ± 0.003°
• γ: 90°
• Cell volume: 3815 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No