Information card for entry 4020236

Structure parameters

• Common name: acetophenone * TiCl4
• Formula: C16 H16 Cl8 O2 Ti2
• Calculated formula: C16 H16 Cl8 O2 Ti2
• SMILES: c1(ccccc1)C(C)=[O][Ti]1([Cl][Ti]([O]=C(c2ccccc2)C)(Cl)([Cl]1)(Cl)Cl)(Cl)(Cl)Cl
• Title of publication: Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
• Authors of publication: M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 4013 - 4021
• a: 8.8001 ± 0.0008 Å
• b: 11.934 ± 0.0011 Å
• c: 11.531 ± 0.0011 Å
• α: 90°
• β: 102.361 ± 0.002°
• γ: 90°
• Cell volume: 1182.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No