Information card for entry 4072950

Structure parameters

• Formula: C36 H57 N O4 Ti
• Calculated formula: C36 H57 N O4 Ti
• SMILES: [Ti]123(OCC[N]3(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)OC(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: 10.9424 ± 0.0004 Å
• b: 12.2541 ± 0.0005 Å
• c: 15.0994 ± 0.0006 Å
• α: 98.7288 ± 0.0012°
• β: 106.885 ± 0.001°
• γ: 103.613 ± 0.0013°
• Cell volume: 1829.46 ± 0.13 ų
• Cell temperature: 243.1 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 significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No