Information card for entry 4029715

Structure parameters

• Formula: C52 H52 Fe2 N12
• Calculated formula: C52 H52 Fe2 N12
• SMILES: [cH]12[c]34[cH]5[cH]6[cH]1[Fe]17892456[c]2(Cn4cc(CCCC#CC#CCCCc5cn(C[c]6%10[cH]%11[cH]%12[cH]%13[cH]6[Fe]6%14%15%16%10%11%12%13[c]%10(Cn%11cc(CCCC#CC#CCCCc%12cn(C3)nn%12)nn%11)[cH]6[cH]%14[cH]%15[cH]%16%10)nn5)nn4)[cH]1[cH]7[cH]8[cH]92
• Title of publication: A ferrocene redox-active triazolium macrocycle that binds and senses chloride.
• Authors of publication: White, Nicholas G.; Beer, Paul D.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 246 - 252
• a: 21.1393 ± 0.0008 Å
• b: 11.1627 ± 0.0002 Å
• c: 9.8316 ± 0.0002 Å
• α: 90°
• β: 101.439 ± 0.003°
• γ: 90°
• Cell volume: 2273.9 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9278
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No