Information card for entry 1552244

Structure parameters

• Formula: C42 H51 Au B2 P2
• Calculated formula: C42 H51 Au B2 P2
• SMILES: [Au]12[B]3(c4ccccc4[BH](c4ccccc34)c3c(cccc3)[P]2(C(C)C)C(C)C)c2c(cccc2)[P]1(C(C)C)C(C)C.c1ccccc1
• Title of publication: CO2 reduction with protons and electrons at a boron-based reaction center
• Authors of publication: Taylor, Jordan W.; McSkimming, Alex; Essex, Laura A.; Harman, W. Hill
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.6605 ± 0.0002 Å
• b: 18.5231 ± 0.0003 Å
• c: 14.7583 ± 0.0002 Å
• α: 90°
• β: 97.9128 ± 0.0005°
• γ: 90°
• Cell volume: 3698.81 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No