Information card for entry 4115185

Structure parameters

• Formula: C33 H34 Cr O3
• Calculated formula: C33 H34 Cr O3
• Title of publication: Effective Aromaticity of Tricarbonylchromiumbenzene, about 25 Enhanced over that of Benzene: Structural Evidence from a Complexed Benzannulene
• Authors of publication: Reginald H. Mitchell; Zinka Brkic; David J. Berg; Tosha M. Barclay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11983 - 11988
• a: 19.369 ± 0.009 Å
• b: 16.082 ± 0.007 Å
• c: 17.955 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5593 ± 4 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No