Information card for entry 4072948

Structure parameters

• Formula: C63 H90 N2 O10 Ti2
• Calculated formula: C63 H90 N2 O10 Ti2
• SMILES: [Ti]1234(Oc5c(cc(cc5C)C)C[N]4(Cc4c(O1)c(cc(c4)C)C)CC[O]2[Ti]124(Oc5c(cc(cc5C)C)C[N]4(Cc4c(O1)c(cc(c4)C)C)CC[O]32)OC(C)(C)C)OC(C)(C)C.O1CCCC1.O1CCCC1.c1(ccccc1)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: 16.8463 ± 0.0006 Å
• b: 17.3301 ± 0.0005 Å
• c: 21.5182 ± 0.0006 Å
• α: 90°
• β: 99.739 ± 0.0009°
• γ: 90°
• Cell volume: 6191.7 ± 0.3 ų
• Cell temperature: 243.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No