Information card for entry 1557834

Structure parameters

• Formula: C208.5 H180 Fe8 N12
• Calculated formula: C208.5 H179.5 Fe8 N12
• Title of publication: An iron ketimide single-molecule magnet [Fe4(NCPh2)6] with suppressed through-barrier relaxation
• Authors of publication: Cook, Andrew W.; Bocarsly, Joshua D.; Lewis, Richard A.; Touchton, Alexander J.; Morochnik, Simona; Hayton, Trevor W.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4753 - 4757
• a: 19.2992 ± 0.0009 Å
• b: 19.3512 ± 0.0013 Å
• c: 27.206 ± 0.0012 Å
• α: 105.998 ± 0.004°
• β: 90.079 ± 0.003°
• γ: 119.907 ± 0.003°
• Cell volume: 8348.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2039
• Residual factor for significantly intense reflections: 0.1596
• Weighted residual factors for significantly intense reflections: 0.3659
• Weighted residual factors for all reflections included in the refinement: 0.3992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No