Information card for entry 4330284

Structure parameters

• Formula: C31 H35 Fe N3 O3
• Calculated formula: C31 H35 Fe N3 O3
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(OC)cccc1C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Ligand-Based Reduction of CO2and Release of CO on Iron(II)
• Authors of publication: Zachary Thammavongsy; Takele Seda; Lev N. Zakharov; Werner Kaminsky; John D. Gilbertson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9168 - 9170
• a: 12.3781 ± 0.0013 Å
• b: 16.5543 ± 0.0017 Å
• c: 14.2318 ± 0.0015 Å
• α: 90°
• β: 92.064 ± 0.002°
• γ: 90°
• Cell volume: 2914.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No