Information card for entry 4080781

Structure parameters

• Formula: C45 H58 Hf N2 O2
• Calculated formula: C45 H58 Hf N2 O2
• SMILES: c12c(cc(cc1N1C=3N(CC1)c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Hf]3(Cc1ccccc1)(Cc1ccccc1)O2)C(C)(C)C)C(C)(C)C
• Title of publication: Neutral and Cationic N-Heterocyclic Carbene Zirconium and Hafnium Benzyl Complexes: Highly Regioselective Oligomerization of 1-Hexene with a Preference for Trimer Formation
• Authors of publication: Dagorne, Samuel; Bellemin-Laponnaz, Stéphane; Romain, Charles
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2736
• a: 9.851 ± 0.0004 Å
• b: 13.9634 ± 0.0005 Å
• c: 30.5804 ± 0.0011 Å
• α: 90°
• β: 102.042 ± 0.001°
• γ: 90°
• Cell volume: 4113.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.398
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No