Information card for entry 4073129

Structure parameters

• Formula: C20 H23 Fe2 N O2
• Calculated formula: C20 H23 Fe2 N O2
• SMILES: [Fe]12345678([Fe]9%10%11%12([C]1(=[C]4(C\2=N\C)CC)CC)(C3=O)(C#[O])[cH]1[cH]%11[cH]9[cH]%10[cH]%121)[cH]1[cH]5[cH]7[cH]8[cH]61
• Title of publication: Alkyne−Isocyanide Coupling in [Fe2(CNMe)(CO)3(Cp)2]: A New Route to Diiron μ-Vinyliminium Complexes†
• Authors of publication: Albano, Vincenzo G.; Busetto, Luigi; Marchetti, Fabio; Monari, Magda; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3448
• a: 9.693 ± 0.002 Å
• b: 12.446 ± 0.003 Å
• c: 15.295 ± 0.003 Å
• α: 90°
• β: 91.781 ± 0.005°
• γ: 90°
• Cell volume: 1844.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No