Information card for entry 2209077

Structure parameters

• Chemical name: 1,1'-Bis{2-[2-(4-nitrophenoxy)ethoxy]ethyl}ferrocene dicarboxylate
• Formula: C32 H32 Fe N2 O12
• Calculated formula: C32 H32 Fe N2 O12
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)OCCOCCOc1ccc(N(=O)=O)cc1)C(=O)OCCOCCOc1ccc(N(=O)=O)cc1
• Title of publication: Bis{2-[2-(4-nitrophenoxy)ethoxy]ethyl} ferrocene-1,1'-dicarboxylate
• Authors of publication: Guo, Dian-Shun; Zhang, Li-Li; Ma, Jian-Ping; Liu, Zhi-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1283 - m1284
• a: 17.326 ± 0.003 Å
• b: 8.0669 ± 0.0015 Å
• c: 21.673 ± 0.004 Å
• α: 90°
• β: 92.441 ± 0.002°
• γ: 90°
• Cell volume: 3026.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes