Information card for entry 4020240

Structure parameters

• Common name: benzoyl chloride * TiCl4
• Formula: C14 H10 Cl10 O2 Ti2
• Calculated formula: C14 H10 Cl10 O2 Ti2
• SMILES: [O]([Ti]1(Cl)(Cl)([Cl][Ti]([O]=C(c2ccccc2)Cl)([Cl]1)(Cl)(Cl)Cl)Cl)=C(c1ccccc1)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: 8.1706 ± 0.0008 Å
• b: 8.8513 ± 0.0009 Å
• c: 9.5658 ± 0.001 Å
• α: 64.311 ± 0.002°
• β: 77.905 ± 0.002°
• γ: 72.173 ± 0.002°
• Cell volume: 591.11 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No