Information card for entry 4063273

Structure parameters

• Formula: C38 H40 Ti
• Calculated formula: C38 H40 Ti
• SMILES: [Ti]123456789%10([C]%11([CH]1=[CH]2[c]13cccc[c]4%111)=[C]15C2CC3CC1CC(C2)C3)[C]1([CH]6=[CH]7[c]28cccc[c]912)=[C]1%10C2CC3CC1CC(C2)C3
• 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: 9.9273 ± 0.0003 Å
• b: 12.9692 ± 0.0005 Å
• c: 21.7517 ± 0.0007 Å
• α: 90°
• β: 93.293 ± 0.003°
• γ: 90°
• Cell volume: 2795.89 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No