Information card for entry 4339850

Structure parameters

• Formula: C43 H67 Fe N3 P2
• Calculated formula: C43 H67 Fe N3 P2
• SMILES: [Fe]123([P](CC[P]1(CC)CC)(CC)CC)[N](=C(C)c1[n]2c(ccc1)C(=[N]3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 16.0106 ± 0.0012 Å
• b: 19.5188 ± 0.0018 Å
• c: 25.744 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8045.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No