Information card for entry 7009589

Structure parameters

• Formula: C11 H8 Br2 Cr O3
• Calculated formula: C11 H8 Br2 Cr O3
• SMILES: BrC[c]12[cH]3[Cr]4561(C#[O])(C#[O])(C#[O])[cH]2[cH]4[c]5([cH]36)CBr
• 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: 10.0413 ± 0.0003 Å
• b: 12.5369 ± 0.0006 Å
• c: 10.7044 ± 0.0005 Å
• α: 90°
• β: 105.026 ± 0.002°
• γ: 90°
• Cell volume: 1301.47 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No