Information card for entry 7014046

Structure parameters

• Formula: C22 H37 Fe N5
• Calculated formula: C22 H37 Fe N5
• SMILES: C1(CNCCNCCCNCCNC1)(C)NC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 15.856 ± 0.001 Å
• b: 9.1701 ± 0.0007 Å
• c: 31.549 ± 0.003 Å
• α: 90°
• β: 98.763 ± 0.007°
• γ: 90°
• Cell volume: 4533.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No