Information card for entry 4340334

Structure parameters

• Formula: C46 H99 Fe4 Mo4 N17 O16
• Calculated formula: C46 H99 Fe4 Mo4 N17 O16
• SMILES: [Mo]12(O[Fe]345(O[Mo]6(O[Fe]789(O[Mo](O3)(O[Fe]3%10(O2)(O[Mo](O7)(O[Fe]27(O6)(O1)[N]1(C)CC[N]2(C)CC[N]7(C)CC1)=O)[N]1(C)CC[N]3(C)CC[N]%10(C)CC1)=O)[N]1(C)CC[N]8(C)CC[N]9(C)CC1)=O)[N]1(C)CC[N]4(C)CC[N]5(C)CC1)=O.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: A Cubic Fe4Mo4 Oxo Framework and Its Reversible Four-Electron Redox Chemistry.
• Authors of publication: Falkenhagen, Jan P.; Braun, Beatrice; Bill, Eckhard; Sattler, Dominik; Limberg, Christian
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7294 - 7308
• a: 25.3411 ± 0.0006 Å
• b: 16.7869 ± 0.0004 Å
• c: 16.1527 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6871.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No