Information card for entry 4081575

Structure parameters

• Formula: C20 H14 Br Fe N O2
• Calculated formula: C20 H14 Br Fe N O2
• SMILES: Br/C(=C\[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C#Cc1ccc(N(=O)=O)cc1
• 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: 25.4582 ± 0.0013 Å
• b: 11.3257 ± 0.0003 Å
• c: 12.0048 ± 0.0005 Å
• α: 90°
• β: 100.582 ± 0.004°
• γ: 90°
• Cell volume: 3402.5 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No