Information card for entry 4303033

Structure parameters

• Formula: C22 H41 B Fe S3
• Calculated formula: C22 H41 B Fe S3
• SMILES: [Fe]12([S](C[B](c3ccccc3)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C)C
• Title of publication: A High-Spin Organometallic Fe-S Compound: Structural and Mössbauer Spectroscopic Studies of [Phenyltris((tert-butylthio)methyl)borate]Fe(Me)
• Authors of publication: Codrina V. Popescu; Michael T. Mock; Sebastian A. Stoian; William G. Dougherty; Glenn P. A. Yap; Charles G. Riordan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8317 - 8324
• a: 9.669 ± 0.009 Å
• b: 21.72 ± 0.02 Å
• c: 12.382 ± 0.011 Å
• α: 90°
• β: 98.975 ± 0.017°
• γ: 90°
• Cell volume: 2569 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1128
• 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