Information card for entry 4064440

Structure parameters

• Formula: C37 H27 Fe2 N3
• Calculated formula: C37 H27 Fe2 N3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#C[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]1([cH]8[cH]7[cH]6[cH]51)c1cc(nc(c1)c1ncccc1)c1ncccc1
• Title of publication: Alkynyl-Bridged Ruthenium(II) 4′-Diferrocenyl-2,2′:6′,2′′-terpyridine Electron Transfer Complexes: Synthesis, Structures, and Electrochemical and Spectroscopic Studies
• Authors of publication: Wu, Kai-Qiang; Guo, Jian; Yan, Jian-Feng; Xie, Li−Li; Xu, Feng-Bo; Bai, Sha; Nockemann, Peter; Yuan, Yao-Feng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3504
• a: 11.259 ± 0.002 Å
• b: 16.246 ± 0.003 Å
• c: 30.429 ± 0.006 Å
• α: 90°
• β: 97.62 ± 0.03°
• γ: 90°
• Cell volume: 5516.7 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No