Information card for entry 4067609

Structure parameters

• Formula: C32 H32 Cl2 N2 O2 Ti
• Calculated formula: C32 H32 Cl2 N2 O2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([c]9([cH]1[cH]2[cH]3[cH]49)Cc1cn(C)c2c1cc(OC)cc2)[c]1([cH]8[cH]7[cH]6[cH]51)Cc1cn(C)c2c1cc(OC)cc2
• Title of publication: Synthesis and Preliminary Cytotoxicity Studies of Achiral Indolyl-Substituted Titanocenes
• Authors of publication: Hogan, Megan; Gleeson, Brendan; Tacke, Matthias
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 1032
• a: 18.193 ± 0.002 Å
• b: 22.65 ± 0.003 Å
• c: 6.7549 ± 0.0007 Å
• α: 90°
• β: 91.509 ± 0.002°
• γ: 90°
• Cell volume: 2782.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No