Information card for entry 4063270

Structure parameters

• Formula: C40 H36 Ti
• Calculated formula: C40 H36 Ti
• SMILES: [Ti]123456789%10([C]%11([CH]1=[CH]2[CH]3=[CH]4%11)=[C]5(c1ccc(cc1)C)c1ccc(cc1)C)[C]1([CH]6=[CH]7[CH]8=[CH]91)=[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: 16.7551 ± 0.0007 Å
• b: 21.3806 ± 0.0005 Å
• c: 16.9183 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6060.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No