Information card for entry 4314876

Structure parameters

• Formula: C26 H26 F2 O2 Ti
• Calculated formula: C26 H26 F2 O2 Ti
• SMILES: F[Ti]12345678([c]9([cH]7[cH]5[cH]2[cH]19)Cc1ccc(OC)cc1)(F)[c]1([cH]8[cH]6[cH]4[cH]31)Cc1ccc(OC)cc1
• Title of publication: Titanocene Difluorides with Improved Cytotoxic Activity
• Authors of publication: Silvia Eger; Timo A. Immel; James Claffey; Helge Müller-Bunz; Matthias Tacke; Ulrich Groth; Thomas Huhn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1292 - 1294
• a: 26.642 ± 0.005 Å
• b: 5.7514 ± 0.001 Å
• c: 14.681 ± 0.003 Å
• α: 90°
• β: 109.766 ± 0.003°
• γ: 90°
• Cell volume: 2117 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2586
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No