Information card for entry 2239283

Structure parameters

• Chemical name: (2-Chloropyrimidin-4-yl)ferrocene
• Formula: C14 H11 Cl Fe N2
• Calculated formula: C14 H11 Cl Fe N2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nc(Cl)ncc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: (2-Chloropyrimidin-4-yl)ferrocene
• Authors of publication: Shi, Guo-Qing; Li, Yang; Gao, Xiang; Hao, Long-Fei; Zhao, Wen-en
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: m130
• a: 10.5064 ± 0.0018 Å
• b: 10.2684 ± 0.0017 Å
• c: 11.843 ± 0.002 Å
• α: 90°
• β: 108.58 ± 0.002°
• γ: 90°
• Cell volume: 1211.1 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.734
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes