Information card for entry 4324762

Structure parameters

• Formula: C38 H49 Fe N5
• Calculated formula: C38 H49 Fe N5
• SMILES: [Fe]12([N](=Cc3[n]1c(C=[N]2c1c(cccc1C(C)C)C(C)C)ccc3)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1
• Title of publication: Synthesis, Electronic Structure, and Catalytic Activity of Reduced Bis(aldimino)pyridine Iron Compounds: Experimental Evidence for Ligand Participation
• Authors of publication: Sarah K. Russell; Carsten Milsmann; Emil Lobkovsky; Thomas Weyhermüller; Paul J. Chirik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3159 - 3169
• a: 15.7617 ± 0.0004 Å
• b: 11.4631 ± 0.0003 Å
• c: 19.3934 ± 0.0005 Å
• α: 90°
• β: 91.829 ± 0.001°
• γ: 90°
• Cell volume: 3502.17 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No