Information card for entry 7055832

Structure parameters

• Chemical name: Zr(L)(NMe2)2(NHMe2)
• Formula: C42 H59 N5 Zr
• Calculated formula: C42 H59 N5 Zr
• SMILES: C12=C(c3cccc4cccc1c34)N(c1c(cccc1C(C)C)C(C)C)[Zr](N2c1c(cccc1C(C)C)C(C)C)(N(C)C)(N(C)C)[NH](C)C
• Title of publication: Novel yttrium and zirconium catalysts featuring reduced Ar-BIANH2 ligands for olefin hydroamination (Ar-BIANH2 = bis-arylaminoacenaphthylene)
• Authors of publication: Cimino, Alessandro; Moscatelli, Filippo; Ferretti, Francesco; Ragaini, Fabio; Germain, Stéphane; Hannedouche, Jérôme; Schulz, Emmanuelle; Luconi, Lapo; Rossin, Andrea; Giambastiani, Giuliano
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10285
• a: 12.478 ± 0.002 Å
• b: 14.351 ± 0.002 Å
• c: 21.722 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3889.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No