Information card for entry 7020026

Structure parameters

• Formula: C54 H38 Fe2 N6 O
• Calculated formula: C54 H38 Fe2 N6 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#CC#C[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[c]1([cH]%10[cH]%11[cH]%12[cH]%131)c1cc(nc(c1)c1ncccc1)c1ncccc1)[c]1([cH]5[cH]6[cH]7[cH]81)c1cc(nc(c1)c1ncccc1)c1ncccc1.O
• Title of publication: Ruthenium(ii) bis(terpyridine) electron transfer complexes with alkynyl-ferrocenyl bridges: 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: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 11000 - 11008
• a: 11.203 ± 0.003 Å
• b: 21.278 ± 0.008 Å
• c: 18.403 ± 0.006 Å
• α: 90°
• β: 107.325 ± 0.01°
• γ: 90°
• Cell volume: 4188 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No