Information card for entry 4331877

Structure parameters

• Common name: EBDC-Cl 3-
• Formula: C82 H148 B2 Fe6 Mo2 N28 S8
• Calculated formula: C82 H150 B2 Fe6 Mo2 N28 S8
• SMILES: [BH]12n3ccc[n]3[Mo]34567([n]8cccn18)([n]1cccn21)[S]1[Fe]289%10%115[S]3[Fe]3578(N=N#N)[S]4[Fe]6123(N=N#N)S95[Fe]12345%11[S]6[Fe]7893([S]3[Fe]%1148(N=N#N)([S]1[Mo]145693%11[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]41)S%1027)N=N#N.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 17.38 ± 0.04 Å
• b: 19.1 ± 0.06 Å
• c: 33.68 ± 0.08 Å
• α: 90°
• β: 101.7 ± 0.2°
• γ: 90°
• Cell volume: 10948 ± 5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No