Information card for entry 4112118

Structure parameters

• Formula: C49 H41 Co F6 Fe4 P
• Calculated formula: C49 H41 Co F6 Fe4 P
• Title of publication: Properties of a Mixed-Valence (FeII)2(FeIII)2 Square Cell for Utilization in the Quantum Cellular Automata Paradigm for Molecular Electronics
• Authors of publication: Jieying Jiao; Gary J. Long; Leila Rebbouh; Fernande Grandjean; Alicia M. Beatty; Thomas P. Fehlner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17819 - 17831
• a: 12.7388 ± 0.0008 Å
• b: 14.1919 ± 0.0008 Å
• c: 22.0301 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3982.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No