Information card for entry 4074602

Structure parameters

• Formula: C8 H10 Cl3 P Ti
• Calculated formula: C8 H10 Cl3 P Ti
• SMILES: [Ti]1234(Cl)(Cl)(Cl)P5[C]64=[C]3([CH]2=[CH]15)CCCC6
• 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: 6.7877 ± 0.0009 Å
• b: 6.9647 ± 0.0009 Å
• c: 12.9311 ± 0.0017 Å
• α: 102.39 ± 0.002°
• β: 92.824 ± 0.002°
• γ: 109.062 ± 0.002°
• Cell volume: 559.6 ± 0.13 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 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 all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No