Information card for entry 4111886

Structure parameters

• Formula: C19 H25 Cl4 N O3 Ti
• Calculated formula: C19 H25 Cl4 N O3 Ti
• SMILES: [Ti]123456789(Cl)([cH]%10[cH]4[cH]3[cH]2[cH]1%10)[cH]1[c]8([cH]7[cH]6[cH]51)C(CC(=[O]9)NCC(=O)OC)(C)C.Cl.C(Cl)Cl
• Title of publication: A Modular and Efficient Synthesis of Functional Titanocenes
• Authors of publication: Andreas Gansäuer; Dieter Franke; Thorsten Lauterbach; Martin Nieger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 11622 - 11623
• a: 12.456 ± 0.0003 Å
• b: 11.256 ± 0.0003 Å
• c: 16.0987 ± 0.0004 Å
• α: 90°
• β: 95.488 ± 0.002°
• γ: 90°
• Cell volume: 2246.77 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No