Information card for entry 7021331

Structure parameters

• Common name: 3a
• Formula: C24 H32 N2 O Zr
• Calculated formula: C24 H32 N2 O Zr
• SMILES: [Zr]12345(n6cccc6C=[N]1c1ccc(OC)cc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)(C)C
• Title of publication: Isospecific polymerization of 1-hexene by C1-symmetric half-metallocene dimethyl complexes of group 4 metals with bidentate N-substituted iminomethylpyrrolyl ligands.
• Authors of publication: Yasumoto, Takahiro; Yamamoto, Keishi; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9120 - 9128
• a: 9.1395 ± 0.0004 Å
• b: 9.5693 ± 0.0004 Å
• c: 14.4498 ± 0.0006 Å
• α: 103.401 ± 0.001°
• β: 97.55 ± 0.001°
• γ: 110.744 ± 0.001°
• Cell volume: 1117.55 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0245
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No