Information card for entry 4063275

Structure parameters

• Formula: C55 H50 Cl2 Ti
• Calculated formula: C55 H50 Cl2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([c]9([cH]1[cH]2[c]13[c]49cccc1)C(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]5[cH]6[c]27cccc[c]812)C(c1ccc(cc1)C)c1ccc(cc1)C.c1(ccccc1)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: 8.1551 ± 0.0003 Å
• b: 15.8776 ± 0.0007 Å
• c: 34.2942 ± 0.0014 Å
• α: 90°
• β: 93.593 ± 0.005°
• γ: 90°
• Cell volume: 4431.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No