Information card for entry 4319195

Structure parameters

• Common name: 97310
• Formula: C96 H138 N4 O2 P2 Ti
• Calculated formula: C96 H138 N4 O2 P2 Ti
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8[n]7[Ti]([n]34)([O]=P(CCCCCCCC)(CCCCCCCC)CCCCCCCC)(n2c(=C8c2ccc(cc2)C)cc1)(n56)[O]=P(CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Atom Transfer Reactions of (TTP)Ti(η2-3-hexyne): Synthesis and Molecular Structure of trans-(TTP)Ti[OP(Oct)3]2
• Authors of publication: Joseph L. Thorman; Victor G. Young,; Peter D. W. Boyd; Ilia A. Guzei; L. Keith Woo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 499 - 506
• a: 10.2196 ± 0.0001 Å
• b: 28.6024 ± 0.0005 Å
• c: 15.4589 ± 0.0002 Å
• α: 90°
• β: 96.169 ± 0.001°
• γ: 90°
• Cell volume: 4492.55 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1303
• Weighted residual factors for significantly intense reflections: 0.1138
• Goodness-of-fit parameter for all reflections: 0.989
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No