Information card for entry 2210942

Structure parameters

• Chemical name: 2-Amino-4-(2,4-dichlorophenyl)-6-ferrocenylpyridine-3-carbonitrile
• Formula: C22 H15 Cl2 Fe N3
• Calculated formula: C22 H15 Cl2 Fe N3
• SMILES: [Fe]12345678([c]9(c%10nc(N)c(c(c%10)c%10c(Cl)cc(Cl)cc%10)C#N)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 2-Amino-4-(2,4-dichlorophenyl)-6-ferrocenylpyridine-3-carbonitrile
• Authors of publication: Zi-Qiang Tang; Run-Hong Jia; Yan Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3125 - m3126
• a: 12.108 ± 0.005 Å
• b: 7.661 ± 0.003 Å
• c: 21.566 ± 0.008 Å
• α: 90°
• β: 96.853 ± 0.005°
• γ: 90°
• Cell volume: 1986.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes