Information card for entry 4084079

Structure parameters

• Formula: C32 H31 F3 Fe2 N2 O5 S
• Calculated formula: C32 H31 F3 Fe2 N2 O5 S
• SMILES: [Fe]123456([Fe]789%10([cH]%11[cH]7[cH]8[cH]9[cH]%10%11)(C#[O])(C5=O)[C]6N(C)c5c(cccc5C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)C#[N]c1c(cccc1C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Coupling of Isocyanide and μ-Aminocarbyne Ligands in Diiron Complexes Promoted by Hydride Addition
• Authors of publication: Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 3990
• a: 9.1734 ± 0.0018 Å
• b: 12.465 ± 0.003 Å
• c: 27.229 ± 0.005 Å
• α: 90°
• β: 93.88 ± 0.03°
• γ: 90°
• Cell volume: 3106.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1124
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No