Information card for entry 4078652

Structure parameters

• Formula: C28 H34 Cl2 O2 Si2 Ti
• Calculated formula: C28 H34 Cl2 O2 Si2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([c]9([cH]4[cH]3[cH]2[cH]19)[Si](C)(C)c1ccc(OC)cc1)[c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)c1ccc(OC)cc1
• Title of publication: Synthesis and Cytotoxicity Studies of Silyl-Substituted Titanocene Dichloride Derivatives
• Authors of publication: Deally, Anthony; Hackenberg, Frauke; Lally, Grainne; Müller-Bunz, Helge; Tacke, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5782
• a: 27.1091 ± 0.0004 Å
• b: 6.80307 ± 0.00008 Å
• c: 31.1056 ± 0.0004 Å
• α: 90°
• β: 101.432 ± 0.0013°
• γ: 90°
• Cell volume: 5622.85 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No