Information card for entry 1568707

Structure parameters

• Formula: C26 H28 Fe N2 O6
• Calculated formula: C26 H28 Fe N2 O6
• Title of publication: Geometry-dependent valence tautomerism, magnetism, and electrical conductivity in 1D iron-tetraoxolene chains.
• Authors of publication: Kamin, Ashlyn A.; Moseley, Ian P.; Oh, Jeewhan; Brannan, E. J.; Gannon, Paige M.; Kaminsky, Werner; Zadrozny, Joseph M.; Xiao, Dianne J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 4083 - 4090
• a: 18.2429 ± 0.0014 Å
• b: 18.2429 ± 0.0014 Å
• c: 7.8233 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2254.8 ± 0.3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No