Information card for entry 7000089

Structure parameters

• Formula: C40 H46 F12 Fe2 N4 P2
• Calculated formula: C40 H46 F12 Fe2 N4 P2
• SMILES: [Fe]123456789[c]%10(C[NH2+]Cc%11cccc(CNC[c]%12%13[cH]%14[Fe]%15%16%17%18%19%20%12([cH]%13[cH]%15[cH]%14%16)[c]%12(C[NH2+]Cc%13cccc(CNC[c]%146[cH]5[cH]9[cH]8[cH]7%14)c%13)[cH]%17[cH]%18[cH]%19[cH]%20%12)c%11)[cH]1[cH]2[cH]3[cH]4%10.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 25.253 ± 0.028 Å
• b: 17.104 ± 0.019 Å
• c: 10.541 ± 0.013 Å
• α: 90°
• β: 112.56 ± 0.01°
• γ: 90°
• Cell volume: 4205 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2017
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2413
• 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: No