Information card for entry 1514555

Structure parameters

• Formula: C54 H106 B2 Fe2 O P6
• Calculated formula: C54 H106 B2 Fe2 O P6
• SMILES: [Fe]12([P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)O[Fe]12[P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C
• 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: 14.199 ± 0.004 Å
• b: 14.985 ± 0.005 Å
• c: 14.939 ± 0.005 Å
• α: 90°
• β: 103.184 ± 0.005°
• γ: 90°
• Cell volume: 3094.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1702
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.533
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No