Information card for entry 7104737

Structure parameters

• Formula: C22 H34 Cl2 K O6 Ti
• Calculated formula: C22 H34 Cl2 K O6 Ti
• SMILES: [Ti]123456789([Cl][K]%10%11%12%13%14([Cl]1)[O]1CC[O]%10CC[O]%11CC[O]%12CC[O]%13CC[O]%14CC1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Oligosilylated group 4 titanocenes in the oxidation state +3.
• Authors of publication: Zirngast, Michaela; Flörke, Ulrich; Baumgartner, Judith; Marschner, Christoph
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 37
• Pages of publication: 5538 - 5540
• a: 11.41 ± 0.002 Å
• b: 11.789 ± 0.002 Å
• c: 19.048 ± 0.004 Å
• α: 90°
• β: 94.45 ± 0.03°
• γ: 90°
• Cell volume: 2554.3 ± 0.9 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: 0.0745
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No