Information card for entry 2239156

Structure parameters

• Chemical name: (6-Chloropyridazin-3-yl)ferrocene
• 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)c1nnc(Cl)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: (6-Chloropyridazin-3-yl)ferrocene
• Authors of publication: Shi, Guo-Qing; Zhao, Wen-En; Zhao, Xiao-Hui; Hao, Lu-Ye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: m2
• a: 20.5488 ± 0.0019 Å
• b: 12.3788 ± 0.0006 Å
• c: 23.043 ± 0.002 Å
• α: 90°
• β: 122.843 ± 0.013°
• γ: 90°
• Cell volume: 4924.5 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes