Information card for entry 4304758

Structure parameters

• Formula: C25 H46 B Cl2 Fe O S3 Tl
• Calculated formula: C25 H46 B Cl2 Fe O S3 Tl
• SMILES: [Fe]1([S](C(C)(C)C)C[B](C[S]1C(C)(C)C)(CSC(C)(C)C)c1ccccc1)(Cl)Cl.[Tl+].O1CCCC1
• 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: 11.555 ± 0.006 Å
• b: 28.582 ± 0.007 Å
• c: 11.036 ± 0.006 Å
• α: 90°
• β: 116.501 ± 0.006°
• γ: 90°
• Cell volume: 3262 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No