Information card for entry 4077874

Structure parameters

• Formula: C26 H27 Fe2 N O
• Calculated formula: C26 H27 Fe2 N O
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[c]7([cH]82)[c]12[cH]3[c]4([cH]5[c]1(COCC#C)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)N(C)C
• Title of publication: Ferrocenes Containing a Pendant Propargylic Chain Obtained via Addition of Propargyl Alcohol to μ-Vinyliminium Ligands in Diiron Complexes
• Authors of publication: Busetto, Luigi; Mazzoni, Rita; Salmi, Mauro; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2667
• a: 7.9265 ± 0.0011 Å
• b: 9.8809 ± 0.0013 Å
• c: 15.145 ± 0.002 Å
• α: 105.555 ± 0.002°
• β: 95.967 ± 0.002°
• γ: 101.465 ± 0.002°
• Cell volume: 1104.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No