Information card for entry 1514558

Structure parameters

• Formula: C91 H82 B2 Fe2 O3 P6
• Calculated formula: C91 H82 B2 Fe2 O3 P6
• SMILES: [Fe]123([O]=C(O1)O[Fe]14[P](C[B](c5ccccc5)(CP1(c1ccccc1)c1ccccc1)C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[B](c1ccccc1)(C[P]3(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.7605 ± 0.0004 Å
• b: 16.3419 ± 0.0004 Å
• c: 22.5111 ± 0.0006 Å
• α: 96.665 ± 0.001°
• β: 106.719 ± 0.001°
• γ: 103.489 ± 0.001°
• Cell volume: 4622.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No