Information card for entry 4112055

Structure parameters

• Formula: C22 H20 Fe2 N2
• Calculated formula: C22 H20 Fe2 N2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[c]7([cH]6[cH]12)/C=N/N=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Highly Selective Chromogenic and Redox or Fluorescent Sensors of Hg2+ in Aqueous Environment Based on 1,4-Disubstituted Azines
• Authors of publication: Antonio Caballero; Rosario Martínez; Vega Lloveras; Imma Ratera; José Vidal-Gancedo; Klaus Wurst; Alberto Tárraga; Pedro Molina; Jaume Veciana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15666 - 15667
• a: 7.584 ± 0.0002 Å
• b: 10.0367 ± 0.0003 Å
• c: 12.1367 ± 0.0004 Å
• α: 90°
• β: 105.843 ± 0.002°
• γ: 90°
• Cell volume: 888.73 ± 0.05 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 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: 0.0246
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No