Information card for entry 4106901

Structure parameters

• Formula: C30 H69 Fe N2 P Si4
• Calculated formula: C30 H69 Fe N2 P Si4
• SMILES: [Fe]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Importance of Out-of-State Spin-Orbit Coupling for Slow Magnetic Relaxation in Mononuclear FeII Complexes
• Authors of publication: Po-Heng Lin; Nathan C. Smythe; Serge I. Gorelsky; Steven Maguire; Neil J. Henson; Ilia Korobkov; Brian L. Scott; John C. Gordon; R. Tom Baker; Muralee Murugesu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15806 - 15809
• a: 12.0279 ± 0.0009 Å
• b: 15.796 ± 0.0012 Å
• c: 20.3153 ± 0.0016 Å
• α: 90°
• β: 90.329 ± 0.001°
• γ: 90°
• Cell volume: 3859.7 ± 0.5 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No