Information card for entry 4304764

Structure parameters

• Formula: C43.5 H74 B Fe N4 S3
• Calculated formula: C41 H68 B Fe N4 S3
• SMILES: [Fe]12([N](=NN=[N]1C13CC4CC(CC(C1)C4)C3)C13CC4CC(CC(C1)C4)C3)[S](C[B](c1ccccc1)(C[S]2C(C)(C)C)CSC(C)(C)C)C(C)(C)C
• Title of publication: Monovalent Iron in a Sulfur-Rich Environment
• Authors of publication: Michael T. Mock; Codrina V. Popescu; Glenn P. A. Yap; William G. Dougherty; Charles G. Riordan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1889 - 1891
• a: 41.193 ± 0.008 Å
• b: 12.235 ± 0.003 Å
• c: 19.8 ± 0.004 Å
• α: 90°
• β: 103.623 ± 0.006°
• γ: 90°
• Cell volume: 9698 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.098
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No