Information card for entry 4063435

Structure parameters

• Formula: C27 H47 Fe N2 P3
• Calculated formula: C27 H47 Fe N2 P3
• SMILES: [Fe]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[N](=Cc3c1cc(cc3)C(C)(C)C)C=c1n(cccc21)C
• 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: 16.9889 ± 0.0005 Å
• b: 9.3446 ± 0.0002 Å
• c: 19.4216 ± 0.0006 Å
• α: 90°
• β: 105.431 ± 0.001°
• γ: 90°
• Cell volume: 2972.12 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No