Information card for entry 4323188

Structure parameters

• Formula: C70 H74 Cl2 F12 O4 Ti2
• Calculated formula: C70 H58 Cl2 F12 O4 Ti2
• SMILES: [Ti]12345(Cl)(O[C@H]([C@@H](O[Ti]6789(Cl)(O[C@H]([C@@H](O1)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Mono(pentamethylcyclopentadienyl)titanium and -zirconium Complexes Supported by Chiral Diolate Ligands. X-ray Crystal Structures of [(η-C5Me5)TiCl(μ-η1,η1-2-CF3-dpbd)]2 and [HNEt3][(η-C5Me5)2Zr2Cl2(μ-Cl)(μ-η1,η2-3,5-Me2-dpbd)2]
• Authors of publication: David L. Clark; Damon R. Click; Steven K. Grumbine; Brian L. Scott; John G. Watkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 6237 - 6243
• a: 12.399 ± 0.001 Å
• b: 22.229 ± 0.002 Å
• c: 13.275 ± 0.001 Å
• α: 90°
• β: 111.208 ± 0.006°
• γ: 90°
• Cell volume: 3411 ± 0.5 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections: 0.1877
• Weighted residual factors for significantly intense reflections: 0.1607
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No