Information card for entry 4063272

Structure parameters

• Formula: C48 H40 Ti
• Calculated formula: C48 H40 Ti
• SMILES: [Ti]123456789%10([C]%11([CH]1=[CH]2[c]13[c]4%11cccc1)=[C]5(c1ccc(cc1)C)c1ccc(cc1)C)[C]1([CH]6=[CH]7[c]28[c]91cccc2)=[C]%10(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Chiral Bis(η5:η1-pentafulvene)titanium Complexes
• Authors of publication: Mira Diekmann; Geert Bockstiegel; Arne Lützen; Marion Friedemann; Wolfgang Saak; Detlev Haase; Rüdiger Beckhaus
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 339 - 348
• a: 12.1107 ± 0.0007 Å
• b: 11.2973 ± 0.0006 Å
• c: 14.1304 ± 0.0009 Å
• α: 90°
• β: 109.87 ± 0.007°
• γ: 90°
• Cell volume: 1818.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No