Information card for entry 1551925

Structure parameters

• Formula: C15 H13 N O3 W
• Calculated formula: C15 H13 N O3 W
• SMILES: [WH]1234(C#[O])([cH]5[cH]1[cH]2[cH]3[c]45Cc1nc(C)ccc1)(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: 11.8215 ± 0.0005 Å
• b: 6.2202 ± 0.0002 Å
• c: 19.1297 ± 0.0008 Å
• α: 90°
• β: 92.475 ± 0.002°
• γ: 90°
• Cell volume: 1405.33 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No