Information card for entry 7021330

Structure parameters

• Common name: 2a
• Formula: C24 H32 N2 O Ti
• Calculated formula: C24 H32 N2 O Ti
• SMILES: [Ti]12345(n6cccc6C=[N]1c1ccc(OC)cc1)([c]1([c]2([c]3([c]4([c]51C)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: 8.9587 ± 0.0007 Å
• b: 14.3777 ± 0.0013 Å
• c: 17.7595 ± 0.0014 Å
• α: 73.418 ± 0.003°
• β: 81.473 ± 0.003°
• γ: 81.371 ± 0.003°
• Cell volume: 2154.1 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.1394
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No