Information card for entry 7000091

Structure parameters

• Formula: C64 H80 Fe2 N4 O12 S4
• Calculated formula: C64 H80 Fe2 N4 O12 S4
• SMILES: [Fe]123456789[cH]%10[c]1([cH]2[cH]3[cH]4%10)C[NH2+]Cc1cccc(c1)C[NH2+]C[c]12[cH]3[Fe]4%10%11%12%13%141([cH]1[c]4([cH]%10[cH]%11[cH]%121)C[NH2+]Cc1cccc(c1)C[NH2+]C[c]15[cH]9[cH]8[cH]7[cH]61)[cH]2[cH]%13[cH]3%14.c1(cc(ccc1)C(=O)[O-])C(=O)[O-].CS(C)=O.CS(C)=O.c1(cc(ccc1)C(=O)[O-])C(=O)[O-].CS(C)=O.CS(C)=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: 11.443 ± 0.013 Å
• b: 18.95 ± 0.02 Å
• c: 15.74 ± 0.017 Å
• α: 90°
• β: 104.86 ± 0.01°
• γ: 90°
• Cell volume: 3299 ± 6 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: 0.1316
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No