Information card for entry 4086796

Structure parameters

• Formula: C36 H38 Hf N2 O
• Calculated formula: C36 H38 Hf N2 O
• SMILES: [Hf]12([o]3c(C(N2CCN1c1c(cccc1C)C)Cc1ccccc1)ccc3)(Cc1ccccc1)Cc1ccccc1
• Title of publication: C(sp3)‒H Alkenylation Catalyzed by Cationic Alkylhafnium Complexes: Stereoselective Synthesis of Trisubstituted Alkenes from 2,6-Dimethylpyridines and Internal Alkynes
• Authors of publication: Lopez, Michael J.; Kondo, Ai; Nagae, Haruki; Yamamoto, Koji; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3816
• a: 9.601 ± 0.013 Å
• b: 11.974 ± 0.014 Å
• c: 13.526 ± 0.016 Å
• α: 91.855 ± 0.014°
• β: 100.13 ± 0.03°
• γ: 100.99 ± 0.02°
• Cell volume: 1499 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No