Information card for entry 1514557

Structure parameters

• Formula: C67 H81 B Fe Na O7 P3
• Calculated formula: C67 H81 B Fe Na O7 P3
• SMILES: [Fe]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O][Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling
• Authors of publication: Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 4042
• a: 13.1184 ± 0.0019 Å
• b: 13.1184 ± 0.0019 Å
• c: 31.059 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4628.9 ± 1.3 ų
• Cell temperature: 77 K
• Ambient diffraction temperature: 77 ± 2 K
• Number of distinct elements: 7
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No