Information card for entry 4342788

Structure parameters

• Formula: C96 H72 F18 Fe2 N30 O18 S6 Zn
• Calculated formula: C96 H72 F18 Fe2 N30 O18 S6 Zn
• SMILES: [Fe]12345[n]6nn(cc6c6[n]3cccc6)Cc3c[n]6[Zn]789%10[n]%11c(c%12[n]7cc(Cn7n[n]1c(c1[n]2cccc1)c7)cc%12)ccc(c%11)Cn1n[n]2[Fe]7%11([n]%12c(c2c1)cccc%12)([n]1nn(Cc2c[n]8c(cc2)c6cc3)cc1c1[n]7cccc1)[n]1nn(Cc2ccc([n]%10c2)c2[n]9cc(Cn3n[n]4c(c4[n]5cccc4)c3)cc2)cc1c1[n]%11cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.c1ccccc1.c1ccccc1
• 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: 13.328 ± 0.003 Å
• b: 23.777 ± 0.006 Å
• c: 27.022 ± 0.007 Å
• α: 115.929 ± 0.006°
• β: 103.306 ± 0.007°
• γ: 90.153 ± 0.007°
• Cell volume: 7442 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No