Information card for entry 7110468

Structure parameters

• Formula: C19 H32 Cl2 N2 P2 Ti
• Calculated formula: C19 H32 Cl2 N2 P2 Ti
• SMILES: [Ti]12(Cl)(Cl)(N(C(C)(C)C)P3[C]1(C(C)(C)C)=PC23C(C)(C)C)[n]1ccccc1
• Title of publication: One- and two-step [2 + 2] cycloaddition reactions of group 4 imides with the phosphaalkyne ButCP. Crystal and molecular structures of [Zr(η5-C5H5)2(PCButNC6H3Me2-2,6)] and [TiCl2(P2C2But2NBut)(py)] (py) = pyridine)
• Authors of publication: Cloke, F. Geoffrey N.; Hitchcock, Peter B.; Nixon, John F.; James Wilson, D.; Mountford, Philip
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 661
• a: 12.728 ± 0.002 Å
• b: 12.17 ± 0.001 Å
• c: 15.596 ± 0.001 Å
• α: 90°
• β: 97.5 ± 0.01°
• γ: 90°
• Cell volume: 2395.1 ± 0.5 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: 0.0628
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.0849
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No