Information card for entry 4315148

Structure parameters

• Formula: C58 H70 Fe2 N12
• Calculated formula: C58 H69.5 Fe2 N12
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1CC)CC)C)c1c(cccc1CC)CC)([N]#[N][Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1CC)CC)C)c1c(cccc1CC)CC)[N]#N)[N]#N
• Title of publication: Synthesis of Aryl-Substituted Bis(imino)pyridine Iron Dinitrogen Complexes
• Authors of publication: Sarah K. Russell; Jonathan M. Darmon; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2782 - 2792
• a: 12.8139 ± 0.001 Å
• b: 30.557 ± 0.002 Å
• c: 29.139 ± 0.002 Å
• α: 90°
• β: 97.421 ± 0.002°
• γ: 90°
• Cell volume: 11313.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1043
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No