Information card for entry 7024676

Structure parameters

• Formula: C14 H20 Fe O S3
• Calculated formula: C14 H20 Fe O S3
• SMILES: [Fe]12345([S]=C(S1)SCC)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[O]
• Title of publication: Insertion reactions of CS2, COS, and PhNCS at thiolate-bridged diiron centers.
• Authors of publication: Chen, Yanhui; Peng, Ying; Chen, Pingping; Zhao, Jinfeng; Liu, Litao; Li, Yang; Chen, Shuoyi; Qu, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 3020 - 3025
• a: 8.1525 ± 0.0004 Å
• b: 9.3061 ± 0.0004 Å
• c: 21.4965 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1630.9 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No