Information card for entry 1551924

Structure parameters

• Formula: C15 H10 F3 N O3 W
• Calculated formula: C15 H10 F3 N O3 W
• SMILES: c1(C(F)(F)F)ccc(C[c]23[cH]4[cH]5[cH]6[cH]2[WH]3456(C#[O])(C#[O])C#[O])nc1
• Title of publication: Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions
• Authors of publication: Tianfei Liu; Meiyuan Guo; Andreas Orthaber; Reiner Lomoth; Marcus Lundberg; Sascha Ott; Leif Hammarstrom
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 881 - 887
• a: 20.0122 ± 0.0015 Å
• b: 9.8352 ± 0.0007 Å
• c: 7.4416 ± 0.0006 Å
• α: 90°
• β: 90.639 ± 0.005°
• γ: 90°
• Cell volume: 1464.59 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No