Information card for entry 4304760

Structure parameters

• Formula: C27 H53 B Fe P S3
• Calculated formula: C27 H53 B Fe P S3
• SMILES: [Fe]12([S](C[B](c3ccccc3)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C)[P](CC)(CC)CC
• 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: 14.474 ± 0.005 Å
• b: 11.759 ± 0.004 Å
• c: 19.428 ± 0.007 Å
• α: 90°
• β: 104.31 ± 0.006°
• γ: 90°
• Cell volume: 3204 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No