Information card for entry 7013506

Structure parameters

• Formula: C110 H154 Fe2 N6 O10
• Calculated formula: C110 H154 Fe2 N6 O10
• SMILES: c1(c2cccc1Cc1c(OCCC)c(cc(NC(=O)NC[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)c1)Cc1c(c(ccc1)Cc1c(OCCC)c(cc(NC(=O)NC[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)c1)C2)OCCC)OCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)c1ccccc1
• Title of publication: Anion binding by calix[4]arene ferrocene ureas
• Authors of publication: Evans, Andrew J.; Matthews, Susan E.; Cowley, Andrew R.; Beer, Paul D.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4644
• a: 20.7844 ± 0.0004 Å
• b: 9.1206 ± 0.0003 Å
• c: 53.0777 ± 0.0015 Å
• α: 90°
• β: 95.1009 ± 0.0008°
• γ: 90°
• Cell volume: 10021.9 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No