Information card for entry 7024674

Structure parameters

• Formula: C21 H30 Fe N S3
• Calculated formula: C21 H30 Fe N S3
• SMILES: [Fe]12345(SCC)([S]=C(SCC)N5c5ccccc5)[c]5([c]1([c]4([c]3([c]25C)C)C)C)C
• 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: 9.5932 ± 0.0015 Å
• b: 15.484 ± 0.002 Å
• c: 15.385 ± 0.002 Å
• α: 90°
• β: 90.014 ± 0.012°
• γ: 90°
• Cell volume: 2285.3 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No