Information card for entry 4074601

Structure parameters

• Formula: C12 H12 Cl3 P Ti
• Calculated formula: C12 H12 Cl3 P Ti
• SMILES: [Ti]1234(P5[C]1(=[C]2([C]3(=[CH]45)C)C)c1ccccc1)(Cl)(Cl)Cl
• Title of publication: Slip‒Inversion‒Slip Mechanism of Phosphametallocene Isomerization. Spectroscopic Characterization of an (η1-Phospholyl)titanium Complex. Synthesis and Structures of Chiral Mono(phospholyl)titanium Complexes
• Authors of publication: Ahn, Yi Joon; Rubio, Ramel J.; Hollis, T. Keith; Tham, Fook S.; Donnadieu, Bruno
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1079 - 1083
• a: 16.7957 ± 0.0013 Å
• b: 7.112 ± 0.0005 Å
• c: 12.4481 ± 0.0009 Å
• α: 90°
• β: 109.797 ± 0.002°
• γ: 90°
• Cell volume: 1399.06 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No