Information card for entry 4067367

Structure parameters

• Formula: C31 H18 Cl2 Fe6 O18 S5
• Calculated formula: C31 H18 Cl2 Fe6 O18 S5
• SMILES: [Fe]12([Fe](S31[Fe]1([Fe]3([S]1Cc1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([S]2CC1(C)C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].C(Cl)Cl
• 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: 9.231 ± 0.002 Å
• b: 13.084 ± 0.003 Å
• c: 19.471 ± 0.004 Å
• α: 79.196 ± 0.004°
• β: 85.815 ± 0.004°
• γ: 84.608 ± 0.004°
• Cell volume: 2296.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1221
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No