Information card for entry 4020238

Structure parameters

• Common name: hydrindone * ZrCl4
• Formula: C20 H20 Cl12 O2 Zr2
• Calculated formula: C20 H20 Cl12 O2 Zr2
• SMILES: c1c2c(ccc1)CCC2=[O][Zr]1(Cl)(Cl)(Cl)[Cl][Zr]([O]=C2c3c(cccc3)CC2)(Cl)(Cl)(Cl)[Cl]1.C(Cl)Cl.C(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: 9.389 ± 0.005 Å
• b: 9.676 ± 0.003 Å
• c: 10.123 ± 0.004 Å
• α: 66.44 ± 0.03°
• β: 74.06 ± 0.03°
• γ: 86.43 ± 0.02°
• Cell volume: 809.4 ± 0.6 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