Information card for entry 4086059

Structure parameters

• Formula: C48 H47 Fe2 N3 O
• Calculated formula: C48 H47 Fe2 N3 O
• SMILES: [Fe]1234567([Fe]89%10%11([cH]%12[cH]%11[cH]%10[cH]9[cH]8%12)(C5=O)(=[C]=6N(C)c5c(cccc5C)C)=C(N(C\7=N\c5c(cccc5C)C)c5c(cccc5C)C)C#Cc5ccc(cc5)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 12.291 ± 0.003 Å
• b: 17.124 ± 0.003 Å
• c: 18.91 ± 0.004 Å
• α: 90°
• β: 96.62 ± 0.03°
• γ: 90°
• Cell volume: 3953.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No