Information card for entry 4518819

Structure parameters

• Formula: C116 H131 B3 F18 Fe6 N13 O14
• Calculated formula: C116 H131 B3 F18 Fe6 N13 O14
• Title of publication: Synthesis and Characterization of Symmetrically versus Unsymmetrically Proton-Bridged Hexa-Iron Clusters
• Authors of publication: De Silva, D. Nirosha T.; Dais, Tyson N.; Jameson, Geoffrey B.; Cutler, Daniel J.; Brechin, Euan K.; Davies, Casey G.; Jameson, Guy N. L.; Plieger, Paul G.
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 25
• Pages of publication: 16661 - 16669
• a: 17.9936 ± 0.0004 Å
• b: 37.0613 ± 0.0007 Å
• c: 20.437 ± 0.0014 Å
• α: 90°
• β: 113.409 ± 0.008°
• γ: 90°
• Cell volume: 12507 ± 1.2 ų
• Cell temperature: 163 K
• Ambient diffraction temperature: 163 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1894
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No