Information card for entry 4331875

Structure parameters

• Common name: EBDC-F4-
• Formula: C96 H189 B2 F4 Fe6 Mo2 N23 O2 S8
• Calculated formula: C96 H182 B2 F4 Fe6 Mo2 N23 O2 S8
• SMILES: [Mo]1234567([Fe]89%10%11%12%13[Fe]%14%151([Fe]29([S]%12%14[Fe]129%12%148[Mo]8%16%17%18%19%20([Fe]%21%221([Fe]28([S]%109%21)([S]%14%17)([S]%18%22)F)([S]%12%16)F)[n]1n(ccc1)[BH](n1[n]%20ccc1)n1[n]%19ccc1)([S]4%15)([S]5%13)F)([S]3%11)F)[n]1n(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.CC#N.C(#N)C.CC#N.CC#N.O.O.C(#N)C.C(#N)C
• Title of publication: Precursors to Clusters with the Topology of the PNCluster of Nitrogenase: Edge-Bridged Double Cubane Clusters [(Tp)2Mo2Fe6S8L4]z: Synthesis, Structures, and Electron Transfer Series
• Authors of publication: Berlinguette, Curtis P.; Miyaji, Taichi; Zhang, Yugen; Holm, R. H.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1997 - 2007
• a: 16.081 ± 0.013 Å
• b: 15.937 ± 0.013 Å
• c: 25.45 ± 0.02 Å
• α: 90°
• β: 95.526 ± 0.011°
• γ: 90°
• Cell volume: 6492 ± 9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1582
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No