Information card for entry 4078400

Structure parameters

• Formula: C8 H21 Cl3 P2 Ti
• Calculated formula: C8 H21 Cl3 P2 Ti
• SMILES: [Ti]1(CC)(Cl)(Cl)(Cl)[P](C)(C)CC[P]1(C)C
• Title of publication: Molecular Structures of EtTiCl3and EtTiCl3(dmpe) (dmpe = Me2PCH2CH2PMe2): New Insights into β-Agostic Bonding
• Authors of publication: Scherer, Wolfgang; Priermeier, Thomas; Haaland, Arne; Volden, Hans Vidar; McGrady, G. Sean; Downs, Anthony J.; Boese, Roland; Bläser, Dieter
• Journal of publication: Organometallics
• Year of publication: 1998
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 4406
• a: 7.8095 ± 0.0006 Å
• b: 16.0799 ± 0.0009 Å
• c: 11.8014 ± 0.0008 Å
• α: 90°
• β: 91.634 ± 0.008°
• γ: 90°
• Cell volume: 1481.37 ± 0.17 ų
• Cell temperature: 105 ± 1 K
• Ambient diffraction temperature: 105 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.018
• Goodness-of-fit parameter for significantly intense reflections: 0.9791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No