Information card for entry 7040588

Structure parameters

• Formula: C449 H366 Fe27 N73 O147 S18
• Calculated formula: C449 H366.001 Fe27 N73 O147 S18
• Title of publication: Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework.
• Authors of publication: Das, Biswanath; Lee, Bao-Lin; Karlsson, Erik A.; Åkermark, Torbjörn; Shatskiy, Andrey; Demeshko, Serhiy; Liao, Rong-Zhen; Laine, Tanja M.; Haukka, Matti; Zeglio, Erica; Abdel-Magied, Ahmed F; Siegbahn, Per E. M.; Meyer, Franc; Kärkäs, Markus D; Johnston, Eric V.; Nordlander, Ebbe; Åkermark, Björn
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13289 - 13293
• a: 27.7653 ± 0.0007 Å
• b: 27.7653 ± 0.0007 Å
• c: 44.8044 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29912.7 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2665
• Weighted residual factors for all reflections included in the refinement: 0.3177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No