Information card for entry 4304410

Structure parameters

• Common name: holas20
• Formula: C71 H106 Fe2 N4 O3
• Calculated formula: C71 H106 Fe2 N4 O3
• SMILES: [Fe]12([O]=C(O1)O[Fe]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reduction of CO2 to CO Using Low-Coordinate Iron: Formation of a Four-Coordinate Iron Dicarbonyl Complex and a Bridging Carbonate Complex
• Authors of publication: Azwana R. Sadique; William W. Brennessel; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 784 - 786
• a: 21.078 ± 0.003 Å
• b: 28.685 ± 0.004 Å
• c: 24.363 ± 0.004 Å
• α: 90°
• β: 114.93 ± 0.002°
• γ: 90°
• Cell volume: 13358 ± 3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No