Information card for entry 7009588

Structure parameters

• Formula: C12 H12 Cr O6
• Calculated formula: C12 H12 Cr O6
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[c]3([cH]2[c]5([cH]1[c]46CO)CO)CO
• Title of publication: Synthesis and structures of chromium tricarbonyl complexes of benzylic halides and benzylic alcohols †
• Authors of publication: Christofi, A. Maria; Garratt, Peter J.; Hogarth, Graeme; Steed, Jonathan W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 2137
• a: 12.698 ± 0.002 Å
• b: 12.698 ± 0.002 Å
• c: 6.858 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 957.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for all reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.0586
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No