Information card for entry 7708813

Structure parameters

• Formula: C44 H55 B F5 Fe2 N2 P S2
• Calculated formula: C44 H55 B F5 Fe2 N2 P S2
• SMILES: [Fe]123456([Fe]789%10([S]1CC)([S]2CC)([N]#C[P](F)(F)(F)(F)F)[c]1([c]9([c]8([c]7([c]%101C)C)C)C)C)(C#[N][B](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Formation of thiolate-bridged diiron complexes featuring anionic isocyanide originated from the activation of counterions in the outer sphere
• Authors of publication: Xu, Sunlin; Yang, Dawei; Zhao, Jinfeng; Wang, Baomin; Qu, Jingping
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 10.1726 ± 0.0006 Å
• b: 11.9179 ± 0.0007 Å
• c: 18.683 ± 0.0011 Å
• α: 97.217 ± 0.001°
• β: 97.823 ± 0.001°
• γ: 103.604 ± 0.001°
• Cell volume: 2151.6 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No