Information card for entry 4304409

Structure parameters

• Common name: holas21
• Formula: C37 H53 Fe N2 O2
• Calculated formula: C37 H53 Fe N2 O2
• SMILES: [Fe]1(N(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)(C#[O])C#[O]
• 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: 9.5152 ± 0.001 Å
• b: 12.3578 ± 0.0013 Å
• c: 16.0411 ± 0.0017 Å
• α: 97.96 ± 0.002°
• β: 97.261 ± 0.002°
• γ: 111.231 ± 0.001°
• Cell volume: 1709.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No