Information card for entry 7000090

Structure parameters

• Formula: C58 H68 Fe2 N4 O12
• Calculated formula: C58 H68 Fe2 N4 O12
• SMILES: [Fe]123456789[cH]%10[cH]4[cH]3[cH]2[c]1%10C[NH2+]Cc1cccc(c1)C[NH2+]C[c]12[cH]3[Fe]4%10%11%12%13%142([cH]([cH]3%14)[cH]14)[cH]1[cH]%13[cH]%12[cH]%11[c]%101C[NH2+]Cc1cccc(c1)C[NH2+]C[c]15[cH]6[cH]7[cH]8[cH]91.c1(c(cccc1)C(=O)[O-])C(=O)[O-].CO.O.c1(c(cccc1)C(=O)[O-])C(=O)[O-].CO.O
• Title of publication: Carboxylate anions binding and sensing by a novel tetraazamacrocycle containing ferrocene as receptor.
• Authors of publication: Cui, Xiuling; Delgado, Rita; Carapuça, Helena M; Drew, Michael G. B.; Félix, Vítor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 20
• Pages of publication: 3297 - 3306
• a: 9.68 ± 0.011 Å
• b: 11.633 ± 0.013 Å
• c: 13.107 ± 0.016 Å
• α: 100.69 ± 0.01°
• β: 109.56 ± 0.01°
• γ: 96.92 ± 0.01°
• Cell volume: 1340 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No