Information card for entry 4104018

Structure parameters

• Formula: C24 H24 Fe N6
• Calculated formula: C24 H24 Fe N6
• SMILES: [Fe]1234([n]5ccccc5CN1Cc1[n]2cccc1)[n]1ccccc1CN3Cc1[n]4cccc1
• Title of publication: Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
• Authors of publication: Brenda A. Frazier; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3428 - 3429
• a: 8.5577 ± 0.0004 Å
• b: 16.6991 ± 0.0006 Å
• c: 30.5536 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4366.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No