Information card for entry 1568708

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: 7.9614 ± 0.0008 Å
• b: 12.0601 ± 0.0012 Å
• c: 13.2291 ± 0.0013 Å
• α: 90.645 ± 0.004°
• β: 93.67 ± 0.003°
• γ: 90.906 ± 0.004°
• Cell volume: 1267.3 ± 0.2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No