Information card for entry 4081574

Structure parameters

• Formula: C28 H18 Fe N2 O4
• Calculated formula: C28 H18 Fe N2 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C=C(C#Cc1ccc(N(=O)=O)cc1)C#Cc1ccc(N(=O)=O)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Syntheses, Spectroelectrochemical Studies, and Molecular and Electronic Structures of Ferrocenyl Ene-diynes
• Authors of publication: Vincent, Kevin B.; Zeng, Qiang; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A.K.; Hartl, František; Kaupp, Martin; Low, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 6022
• a: 7.6788 ± 0.0006 Å
• b: 9.2709 ± 0.0007 Å
• c: 16.1965 ± 0.0013 Å
• α: 87.211 ± 0.002°
• β: 81.908 ± 0.002°
• γ: 79.096 ± 0.002°
• Cell volume: 1120.64 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0633
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No