Information card for entry 4342786

Structure parameters

• Formula: C112 H100 F18 Fe3 N30 O22 S6
• Calculated formula: C112 H100 F18 Fe3 N30 O22 S6
• SMILES: c1cccc2c3cn4n[n]3[Fe]356([n]12)[n]1ccccc1c1[n]3nn(c1)Cc1c[n]2[Fe]3789[n]%10cc(C4)ccc%10c4[n]3cc(Cn3cc%10c%11cccc[n]%11[Fe]%11%12([n]%10n3)([n]3ccccc3c3[n]%11nn(c3)Cc3ccc(c%10ccc(Cn%11cc(c%13cccc[n]6%13)n5[n]%11)c[n]9%10)[n]7c3)[n]3c(c5cccc[n]%125)cn(Cc5ccc(c2cc1)[n]8c5)n3)cc4.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].c1ccccc1.c1ccccc1.CO.CO.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].c1ccccc1.c1ccccc1.CO.CO
• Title of publication: Formation and Transmetalation Mechanisms of Homo- and Heterometallic (Fe/Zn) Trinuclear Triple-Stranded Side-by-Side Helicates.
• Authors of publication: Akhuli, Bidyut; Cera, Luca; Jana, Barun; Saha, Subrata; Schalley, Christoph A.; Ghosh, Pradyut
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4231 - 4242
• a: 24.66 ± 0.0009 Å
• b: 13.0465 ± 0.0005 Å
• c: 38.8737 ± 0.0014 Å
• α: 90°
• β: 95.041 ± 0.001°
• γ: 90°
• Cell volume: 12458.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No