Information card for entry 1551926

Structure parameters

• Formula: C15 H13 N O4 W
• Calculated formula: C15 H13 N O4 W
• SMILES: [WH]1234([c]5([cH]2[cH]3[cH]4[cH]15)Cc1nccc(OC)c1)(C#[O])(C#[O])C#[O]
• 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: 8.2435 ± 0.0003 Å
• b: 8.3778 ± 0.0002 Å
• c: 11.8392 ± 0.0004 Å
• α: 103.606 ± 0.001°
• β: 98.72 ± 0.002°
• γ: 108.776 ± 0.001°
• Cell volume: 729.09 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No