Information card for entry 1552246

Structure parameters

• Formula: C56 H76 Au B2 K O10 P2
• Calculated formula: C56 H76 Au B2 K O10 P2
• SMILES: [B]12(c3ccccc3[B](c3ccccc13)(c1c([P]([Au][P](c3c2cccc3)(C(C)C)C(C)C)(C(C)C)C(C)C)cccc1)OC=[O]1)OC=[O][K]123456[O]7CC[O]5CC[O]3CC[O]6CC[O]2CC[O]4CC7.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: 9.4884 ± 0.0003 Å
• b: 16.6011 ± 0.0005 Å
• c: 18.4187 ± 0.0005 Å
• α: 82.1272 ± 0.0005°
• β: 83.3368 ± 0.0005°
• γ: 81.827 ± 0.0005°
• Cell volume: 2830.91 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No