Information card for entry 4020237

Structure parameters

• Common name: hydrindone * TiCl4
• Formula: C18 H16 Cl8 O2 Ti2
• Calculated formula: C18 H16 Cl8 O2 Ti2
• SMILES: [O]([Ti]1(Cl)(Cl)([Cl][Ti]([O]=C2c3c(cccc3)CC2)(Cl)([Cl]1)(Cl)Cl)Cl)=C1c2c(cccc2)CC1
• 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: 8.5649 ± 0.0015 Å
• b: 12.261 ± 0.002 Å
• c: 11.769 ± 0.002 Å
• α: 90°
• β: 102.185 ± 0.005°
• γ: 90°
• Cell volume: 1208 ± 0.4 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