Information card for entry 4067364

Structure parameters

• Formula: C23 H32 Fe2 N2 O6 S
• Calculated formula: C23 H32 Fe2 N2 O6 S
• SMILES: [Fe]12([Fe]([S]1C(C)(C)C)([N](=C2NC1CCCCC1)C1CCCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Two Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Formed from Trithiol MeC(CH2SH)3, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles to Produce the Corresponding Neutral Triple- and Double-Butterfly Cluster Complexes
• Authors of publication: Song, Li-Cheng; Cheng, Jia; Yan, Jing; Liu, Chun-Rong; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 205
• a: 18.929 ± 0.004 Å
• b: 12.633 ± 0.003 Å
• c: 22.822 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5457 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1812
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No