Information card for entry 2216916

Structure parameters

• Chemical name: 2-Amino-4-(4-bromophenyl)-6-ferrocenylpyridine-3-carbonitrile
• Formula: C22 H16 Br Fe N3
• Calculated formula: C22 H16 Br Fe N3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nc(N)c(c(c1)c1ccc(Br)cc1)C#N)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 2-Amino-4-(4-bromophenyl)-6-ferrocenylpyridine-3-carbonitrile
• Authors of publication: Run-Hong Jia; Shu-Jiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m135 - m135
• a: 12.25 ± 0.002 Å
• b: 7.4511 ± 0.0012 Å
• c: 20.698 ± 0.003 Å
• α: 90°
• β: 97.729 ± 0.003°
• γ: 90°
• Cell volume: 1872.1 ± 0.5 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: 0.067
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes