Information card for entry 7014047

Structure parameters

• Formula: C44 H74 Cl6 Fe2 N10 Zn3
• Calculated formula: C44 H74 Cl6 Fe2 N10 Zn3
• SMILES: C1(C[NH]2CC[NH]3CCC[NH]4CC[NH](C1)[Zn]234Cl)(C)NC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C1(C[NH]2CC[NH]3CCC[NH]4CC[NH](C1)[Zn]234Cl)(C)NC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.Cl[Zn](Cl)([Cl-])[Cl-]
• Title of publication: Electrochemical anion recognition with ferrocene functionalised macrocycles.
• Authors of publication: Bernhardt, Paul V.; Creevey, Nicole L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 914 - 920
• a: 10.0667 ± 0.0007 Å
• b: 23.301 ± 0.002 Å
• c: 46.071 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10806.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.3007
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No