Information card for entry 4072952

Structure parameters

• Formula: C27 H42 Al N O4 Ti
• Calculated formula: C27 H42 Al N O4 Ti
• SMILES: [Ti]1234([O]([Al]([O]1CC[N]4(Cc1c(O2)c(cc(c1)C)C)Cc1c(O3)c(cc(c1)C)C)(C)C)C(C)(C)C)C
• Title of publication: Synthesis and Structure of Titanatranes Containing Tetradentate Trianionic Donor Ligands of the Type [(O-2,4-R2C6H2-6-CH2)2(OCH2CH2)]N3-and Their Use in Catalysis for Ethylene Polymerization
• Authors of publication: Padmanabhan, Sudhakar; Katao, Shouhei; Nomura, Kotohiro
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1616
• a: 16.1827 ± 0.0004 Å
• b: 15.6776 ± 0.0004 Å
• c: 22.2677 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5649.4 ± 0.3 ų
• Cell temperature: 243.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No