Information card for entry 4086060

Structure parameters

• Formula: C80 H80 Fe4 N6 O2
• Calculated formula: C80 H80 Fe4 N6 O2
• SMILES: [cH]12[cH]3[cH]4[Fe]567813(C(=O)[Fe]139%107(=[C]=5N(C)c5c(cccc5C)C)(=C(N(C\6=N\c5c(C)cccc5C)c5c(cccc5C)C)C#CC5N(/C(=N/c6c(cccc6C)C)[Fe]67%11%12%13%14([cH]%15[cH]6[cH]7[cH]%11[cH]%12%15)C(=O)[Fe]67%11%12=5%14([cH]5[cH]6[cH]7[cH]%11[cH]%125)=[C]=%13N(C)c5c(cccc5C)C)c5c(cccc5C)C)[cH]5[cH]1[cH]3[cH]9[cH]%105)[cH]4[cH]28
• Title of publication: C‒N Coupling of Isocyanide Ligands Promoted by Acetylide Addition to Diiron Aminocarbyne Complexes
• Authors of publication: Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3658
• a: 22.661 ± 0.005 Å
• b: 12.612 ± 0.003 Å
• c: 23.523 ± 0.005 Å
• α: 90°
• β: 95.04 ± 0.03°
• γ: 90°
• Cell volume: 6697 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No