Information card for entry 7027431

Structure parameters

• Formula: C20 H10 F4 O4 Re2
• Calculated formula: C20 H10 F4 O4 Re2
• SMILES: [Re]12345([Re]6789(C#[O])(C#[O])([c]%101[cH]2[cH]3[cH]4[cH]5%10)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])(C#[O])c1c(F)c(F)cc(F)c1F
• Title of publication: Photochemical reactions of [Re(η5-C5R5)(CO)3] (R = H or Me) with partially fluorinated benzenes: C‒H and C‒F activation
• Authors of publication: Godoy, Fernando; Higgitt, Catherine L.; Klahn, A. Hugo; Oelckers, Beatriz; Parsons, Simon; Perutz, Robin N.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 2039
• a: 7.769 ± 0.002 Å
• b: 19.351 ± 0.006 Å
• c: 12.688 ± 0.003 Å
• α: 90°
• β: 104.41 ± 0.02°
• γ: 90°
• Cell volume: 1847.5 ± 0.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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 significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.1494
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No