Information card for entry 4304761

Structure parameters

• Formula: C23 H38 B Fe O2 S3
• Calculated formula: C23 H38 B Fe O2 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#[O])C#[O]
• 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: 9.742 ± 0.003 Å
• b: 11.639 ± 0.003 Å
• c: 12.428 ± 0.003 Å
• α: 95.989 ± 0.004°
• β: 111.066 ± 0.004°
• γ: 99.853 ± 0.004°
• Cell volume: 1274.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No