Information card for entry 8102875

Structure parameters

• Formula: C14 H11 Cl Fe N2
• Calculated formula: C14 H11 Cl Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ncnc(Cl)c1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystal structure of 4-chloro-6-pyrimidinylferrocene, Fe(C5H5)(C9H6ClN2)
• Authors of publication: Ya-Peng Zhang; Chen Xu; Xin-Qi Hao; Yan Xu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 783
• a: 5.8933 ± 0.0008 Å
• b: 9.9038 ± 0.0014 Å
• c: 20.861 ± 0.003 Å
• α: 90°
• β: 90.712 ± 0.002°
• γ: 90°
• Cell volume: 1217.5 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No