Information card for entry 7033995

Structure parameters

• Formula: C31 H33 Fe2 N3 O S
• Calculated formula: C31 H33 Fe2 N3 O S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)C(C)(C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[c]91c1[nH]c2cccnc2n1.S(C)(=O)C
• Title of publication: A simple and highly selective 2,2-diferrocenylpropane-based multi-channel ion pair receptor for Pb(2+) and HSO4(.).
• Authors of publication: Wan, Qian; Zhuo, Ji-Bin; Wang, Xiao-Xue; Lin, Cai-Xia; Yuan, Yao-Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5790 - 5796
• a: 11.1271 ± 0.0007 Å
• b: 19.1069 ± 0.0012 Å
• c: 13.0946 ± 0.001 Å
• α: 90°
• β: 94.223 ± 0.005°
• γ: 90°
• Cell volume: 2776.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.3388
• Weighted residual factors for all reflections included in the refinement: 0.3465
• Goodness-of-fit parameter for all reflections included in the refinement: 2.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No