Information card for entry 7009592

Structure parameters

• Formula: C11 H10 Cr O5
• Calculated formula: C11 H10 Cr O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[cH]2[c]3([cH]4[cH]56)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: 12.882 ± 0.003 Å
• b: 13.217 ± 0.003 Å
• c: 14.087 ± 0.003 Å
• α: 90°
• β: 112.52 ± 0.03°
• γ: 90°
• Cell volume: 2215.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.1107
• Weighted residual factors for significantly intense reflections: 0.1014
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No