Information card for entry 4078653

Structure parameters

• Formula: C26 H30 Cl2 Si2 Ti
• Calculated formula: C26 H30 Cl2 Si2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([c]9([cH]4[cH]3[cH]2[cH]19)[Si](C)(C)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)c1ccccc1
• 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: 13.2693 ± 0.0003 Å
• b: 18.6775 ± 0.0004 Å
• c: 20.5498 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5093.01 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No