Information card for entry 7009591

Structure parameters

• Formula: C10 H7 Br Cr O3
• Calculated formula: C10 H7 Br Cr O3
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[cH]1[cH]2[cH]3[cH]4[c]56CBr
• 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: 6.772 ± 0.001 Å
• b: 8.541 ± 0.002 Å
• c: 9.622 ± 0.002 Å
• α: 83.31 ± 0.03°
• β: 88.37 ± 0.03°
• γ: 88.67 ± 0.03°
• Cell volume: 552.41 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1487
• Weighted residual factors for significantly intense reflections: 0.1236
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No