Information card for entry 2239212

Structure parameters

• Chemical name: 2-Ferrocenyl-6-(3-nitrophenyl)quinoline
• Formula: C25 H18 Fe N2 O2
• Calculated formula: C25 H18 Fe N2 O2
• SMILES: [Fe]12345678([c]9(c%10nc%11c(cc(c%12cc(N(=O)=O)ccc%12)cc%11)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]6[cH]5[cH]7[cH]81
• Title of publication: 2-Ferrocenyl-6-(3-nitrophenyl)quinoline
• Authors of publication: Yuan, Xiao-Er; Shi, Guo-Qing; Geng, Xin; Hao, Xin-Qi; Song, Mao-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: m129
• a: 12.0523 ± 0.0015 Å
• b: 6.6997 ± 0.0008 Å
• c: 23.918 ± 0.003 Å
• α: 90°
• β: 91.018 ± 0.002°
• γ: 90°
• Cell volume: 1931 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes