Information card for entry 4111885

Structure parameters

• Formula: C22 H25 Cl2 N O Ti
• Calculated formula: C22 H25 Cl2 N O Ti
• SMILES: [Ti]123456789(Cl)([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[cH]1[cH]5[cH]6[cH]7[c]81C(CC(=[O]9)NCc1ccccc1)(C)C.[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: 13.3012 ± 0.0006 Å
• b: 12.9164 ± 0.0006 Å
• c: 12.5231 ± 0.0005 Å
• α: 90°
• β: 107.087 ± 0.002°
• γ: 90°
• Cell volume: 2056.55 ± 0.16 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: 0.1143
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No