Information card for entry 4101751

Structure parameters

• Formula: C51 H87 B Cl Fe P3
• Calculated formula: C51 H87 B Cl Fe P3
• SMILES: [Fe]12(Cl)[P](C[B](c3ccccc3)(C[P]1(CC1CCCCC1)CC1CCCCC1)C[P]2(CC1CCCCC1)CC1CCCCC1)(CC1CCCCC1)CC1CCCCC1
• Title of publication: Fe(I)-mediated reductive cleavage and coupling of CO(2): an Fe(II)(mu-O, mu-CO)Fe(II) core.
• Authors of publication: Lu, Connie C.; Saouma, Caroline T.; Day, Michael W.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 1
• Pages of publication: 4 - 5
• a: 11.2119 ± 0.0004 Å
• b: 37.5185 ± 0.0013 Å
• c: 13.2026 ± 0.0005 Å
• α: 90°
• β: 112.318 ± 0.001°
• γ: 90°
• Cell volume: 5137.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1442
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No