Information card for entry 4063434

Structure parameters

• Formula: C28 H48 F3 Fe N2 O3 P3 S
• Calculated formula: C28 H48 F3 Fe N2 O3 P3 S
• SMILES: [Fe]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[N](=Cc3c1cc(cc3)C(C)(C)C)Cc1[n+](cccc21)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Aryl-Containing Pyridine-Imine and Azaallyl Chelates of Iron toward Strong Field Coordination Compounds
• Authors of publication: Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 364
• a: 9.1821 ± 0.0003 Å
• b: 13.7066 ± 0.0004 Å
• c: 14.5326 ± 0.0005 Å
• α: 97.486 ± 0.001°
• β: 105.873 ± 0.001°
• γ: 102.504 ± 0.001°
• Cell volume: 1682.2 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No