Information card for entry 4339849

Structure parameters

• Formula: C39 H55 Fe N5 P
• Calculated formula: C39 H55 Fe N5 P
• SMILES: [Fe]12([P](CC)(CC)CC)([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N]#N
• Title of publication: Neutral-ligand complexes of bis(imino)pyridine iron: synthesis, structure, and spectroscopy.
• Authors of publication: Bart, Suzanne C.; Lobkovsky, Emil; Bill, Eckhard; Wieghardt, Karl; Chirik, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 7055 - 7063
• a: 18.7178 ± 0.0012 Å
• b: 10.6162 ± 0.0007 Å
• c: 19.289 ± 0.0011 Å
• α: 90°
• β: 106.022 ± 0.004°
• γ: 90°
• Cell volume: 3684.1 ± 0.4 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: 0.0661
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No