Information card for entry 4086795

Structure parameters

• Formula: C40 H44 Hf N2
• Calculated formula: C40 H44 Hf N2
• SMILES: [Hf]1(N(c2c(cccc2C)C)CCN1C(Cc1ccccc1)c1cc(cc(c1)C)C)(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: 12.0238 ± 0.001 Å
• b: 16.5697 ± 0.0017 Å
• c: 17.8604 ± 0.0017 Å
• α: 102.167 ± 0.005°
• β: 104.468 ± 0.002°
• γ: 96.96 ± 0.002°
• Cell volume: 3310.8 ± 0.5 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0616
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No