Information card for entry 4086798

Structure parameters

• Formula: C41 H41 Hf N3
• Calculated formula: C41 H41 Hf N3
• SMILES: [Hf]12(N(c3c(cccc3C)C)CCN1C(Cc1ccccc1)c1[n]2c2c(cc1)cccc2)(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: 11.367 ± 0.007 Å
• b: 17.814 ± 0.011 Å
• c: 16.414 ± 0.01 Å
• α: 90°
• β: 92.835 ± 0.009°
• γ: 90°
• Cell volume: 3320 ± 4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No