Information card for entry 7027444

Structure parameters

• Formula: C16 H21 B2 Cl2 F8 Fe2 N O S2
• Calculated formula: C16 H21 B2 Cl2 F8 Fe2 N O S2
• SMILES: [Fe]123456([Fe]789%10([S]1C)([S]2C)([N]#CC)[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl
• Title of publication: Generation of substrate-binding sites by electrochemical reduction of cis-[Fe2(cp)2(μ-SMe)2(MeCN)(L)]2+ (L = CO or MeCN). Reactivity of the sites toward CO and tBuNC. Crystal structure of [Fe2(cp)2(μ-SMe)2(CO)(MeCN)][BF4]2·CH2Cl2
• Authors of publication: Madec, Pascale; Muir, Kenneth W.; Pétillon, François Y.; Rumin, René; Scaon, Yannick; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 2371
• a: 10.7699 ± 0.001 Å
• b: 11.6826 ± 0.001 Å
• c: 19.751 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.6915 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No