Information card for entry 7214350

Structure parameters

• Formula: C43 H42 Fe2 I2 N4 O
• Calculated formula: C43 H42 Fe2 I2 N4 O
• SMILES: [I-].[I-].[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]5([cH]6[cH]7[cH]81)c1n2Cc3cc(Cn4cc[n+](c4[c]45[cH]6[Fe]789%10%11%124([cH]5[cH]7[cH]68)[cH]4[cH]%12[cH]%11[cH]%10[cH]94)Cc4cccc(c4)C[n+]1cc2)ccc3.OC
• Title of publication: A ferrocene imidazolium-based macrocycle as an electrochemical chemosensor for halide anions
• Authors of publication: Caballero, Antonio; White, Nicholas G.; Beer, Paul D.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3694
• a: 12.2315 ± 0.0001 Å
• b: 12.4402 ± 0.0002 Å
• c: 14.9115 ± 0.0002 Å
• α: 95.1399 ± 0.0005°
• β: 101.642 ± 0.0006°
• γ: 117.665 ± 0.0007°
• Cell volume: 1923.8 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No