Information card for entry 4113596

Structure parameters

• Formula: C46 H71 B Fe3 Mo N8 S7
• Calculated formula: C46 H71 B Fe3 Mo N8 S7
• SMILES: [Mo]1234([S]5[Fe]678([Fe]9%105([Fe]6([S]19)([S]27)([S]8%10)SCc1ccccc1)SCc1ccccc1)SCc1ccccc1)[n]1n([BH](n2[n]3ccc2)n2[n]4ccc2)ccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Synthesis of a Molecular Mo2Fe6S9 Cluster with the Topology of the PN Cluster of Nitrogenase by Rearrangement of an Edge-Bridged Mo2Fe6S8 Double Cubane
• Authors of publication: Yugen Zhang; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3910 - 3920
• a: 18.155 ± 0.005 Å
• b: 16.731 ± 0.004 Å
• c: 18.149 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5513 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No